1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea

C15H24N4O3S — CID 7977975

IUPAC1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C15H24N4O3S/c1-9(2)16-15(23)18-17-12(20)7-8-19-13(21)10-5-3-4-6-11(10)14(19)22/h9-11H,3-8H2,1-2H3,(H,17,20)(H2,16,18,23)/t10-,11-/m1/s1
InChIKeyJOAFOWPLOKANIG-GHMZBOCLSA-N
MW340.45 g/mol
LogP0.46
Rot. Bonds4

About 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea

1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea (PubChem CID 7977975) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea
PubChem CID7977975
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C15H24N4O3S/c1-9(2)16-15(23)18-17-12(20)7-8-19-13(21)10-5-3-4-6-11(10)14(19)22/h9-11H,3-8H2,1-2H3,(H,17,20)(H2,16,18,23)/t10-,11-/m1/s1
InChIKeyJOAFOWPLOKANIG-GHMZBOCLSA-N
XLogP0.46
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.46
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'}

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Related Compounds

N-(1-cyclopropylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 22110465
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1-cyclopropylethyl]propanamide
CID 8855775
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-cyclopropylethyl]propanamide
CID 11934349
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
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea
CID 7977710
1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea
CID 9468653
(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 7965115
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide
CID 26180252
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751728
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 100624051
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 46456841
(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide
CID 8880495

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea (CID 7977975) is 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea is CC(C)NC(=S)NNC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea?
The InChIKey is JOAFOWPLOKANIG-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-9(2)16-15(23)18-17-12(20)7-8-19-13(21)10-5-3-4-6-11(10)14(19)22/h9-11H,3-8H2,1-2H3,(H,17,20)(H2,16,18,23)/t10-,11-/m1/s1.
What are the key properties of 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea?
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea has a molecular weight of 340.45 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 7977975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).