1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C20H32N4O3S — CID 11946046

IUPAC1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H32N4O3S/c1-12-6-5-9-16(13(12)2)21-20(28)23-22-17(25)10-11-24-18(26)14-7-3-4-8-15(14)19(24)27/h12-16H,3-11H2,1-2H3,(H,22,25)(H2,21,23,28)/t12-,13-,14-,15+,16-/m1/s1
InChIKeyDUNZDNHWGKEGAL-DGXTUMSLSA-N
MW408.57 g/mol
LogP1.87
Rot. Bonds4

About 1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11946046) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11946046
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H32N4O3S/c1-12-6-5-9-16(13(12)2)21-20(28)23-22-17(25)10-11-24-18(26)14-7-3-4-8-15(14)19(24)27/h12-16H,3-11H2,1-2H3,(H,22,25)(H2,21,23,28)/t12-,13-,14-,15+,16-/m1/s1
InChIKeyDUNZDNHWGKEGAL-DGXTUMSLSA-N
XLogP1.87
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea with MolForge

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 100624051
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946250
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea
CID 7977975
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 124729977
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7813451
1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11937352
1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946131
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 11943626
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11946046) is 1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is DUNZDNHWGKEGAL-DGXTUMSLSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-12-6-5-9-16(13(12)2)21-20(28)23-22-17(25)10-11-24-18(26)14-7-3-4-8-15(14)19(24)27/h12-16H,3-11H2,1-2H3,(H,22,25)(H2,21,23,28)/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of 1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 408.57 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11946046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).