1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea

C19H24N4O5S — CID 11937196

IUPAC1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H24N4O5S/c1-11-4-3-5-14(12(11)2)20-19(29)22-21-18(24)7-6-13-8-16-17(28-10-27-16)9-15(13)23(25)26/h6-9,11-12,14H,3-5,10H2,1-2H3,(H,21,24)(H2,20,22,29)/b7-6+/t11-,12-,14+/m1/s1
InChIKeyTUPCGXHLFKTDDV-FXQXOBSTSA-N
MW420.49 g/mol
LogP2.66
Rot. Bonds4

About 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea (PubChem CID 11937196) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
PubChem CID11937196
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H24N4O5S/c1-11-4-3-5-14(12(11)2)20-19(29)22-21-18(24)7-6-13-8-16-17(28-10-27-16)9-15(13)23(25)26/h6-9,11-12,14H,3-5,10H2,1-2H3,(H,21,24)(H2,20,22,29)/b7-6+/t11-,12-,14+/m1/s1
InChIKeyTUPCGXHLFKTDDV-FXQXOBSTSA-N
XLogP2.66
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9147520
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
CID 11936417
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 11945854
2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide
CID 9326477
4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 9206851
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
CID 11946097
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11945945
dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 27667592
1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945942

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea (CID 11937196) is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea?
The InChIKey is TUPCGXHLFKTDDV-FXQXOBSTSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-11-4-3-5-14(12(11)2)20-19(29)22-21-18(24)7-6-13-8-16-17(28-10-27-16)9-15(13)23(25)26/h6-9,11-12,14H,3-5,10H2,1-2H3,(H,21,24)(H2,20,22,29)/b7-6+/t11-,12-,14+/m1/s1.
What are the key properties of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea?
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea has a molecular weight of 420.49 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 11937196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).