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

C16H22N4O4S — CID 11936417

IUPAC1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H22N4O4S/c1-10-4-3-5-13(11(10)2)17-16(25)19-18-14(21)8-6-12-7-9-15(24-12)20(22)23/h6-11,13H,3-5H2,1-2H3,(H,18,21)(H2,17,19,25)/b8-6+/t10-,11+,13+/m0/s1
InChIKeyYQVUTJMXURSBKC-VKVPFHHPSA-N
MW366.44 g/mol
LogP2.52
Rot. Bonds4

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

1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea (PubChem CID 11936417) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
PubChem CID11936417
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H22N4O4S/c1-10-4-3-5-13(11(10)2)17-16(25)19-18-14(21)8-6-12-7-9-15(24-12)20(22)23/h6-11,13H,3-5H2,1-2H3,(H,18,21)(H2,17,19,25)/b8-6+/t10-,11+,13+/m0/s1
InChIKeyYQVUTJMXURSBKC-VKVPFHHPSA-N
XLogP2.52
TPSA109.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9084372
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 11937196
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 11945854
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
CID 11946097
1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945942
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9122056
1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11945945
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 11945993
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
CID 8943041
1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 11933374
1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945892
4-ethyl-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]benzohydrazide
CID 9088099

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea (CID 11936417) is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea?
The InChIKey is YQVUTJMXURSBKC-VKVPFHHPSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-10-4-3-5-13(11(10)2)17-16(25)19-18-14(21)8-6-12-7-9-15(24-12)20(22)23/h6-11,13H,3-5H2,1-2H3,(H,18,21)(H2,17,19,25)/b8-6+/t10-,11+,13+/m0/s1.
What are the key properties of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea?
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea has a molecular weight of 366.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 11936417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).