1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea

C20H24N4OS — CID 89139045

IUPAC1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea
SMILESO=Nc1ccc(NC(=S)N[C@@H]2CCCC[C@H]2NCc2ccccc2)cc1
InChIInChI=1S/C20H24N4OS/c25-24-17-12-10-16(11-13-17)22-20(26)23-19-9-5-4-8-18(19)21-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,18-19,21H,4-5,8-9,14H2,(H2,22,23,26)/t18-,19-/m1/s1
InChIKeySCYWHLHGAWREBJ-RTBURBONSA-N
MW368.51 g/mol
LogP4.47
Rot. Bonds6

About 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea

1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea (PubChem CID 89139045) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea
PubChem CID89139045
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea
SMILESO=Nc1ccc(NC(=S)N[C@@H]2CCCC[C@H]2NCc2ccccc2)cc1
InChIInChI=1S/C20H24N4OS/c25-24-17-12-10-16(11-13-17)22-20(26)23-19-9-5-4-8-18(19)21-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,18-19,21H,4-5,8-9,14H2,(H2,22,23,26)/t18-,19-/m1/s1
InChIKeySCYWHLHGAWREBJ-RTBURBONSA-N
XLogP4.47
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea?
The IUPAC name of 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea (CID 89139045) is 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea.
What is the SMILES notation for 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea?
The canonical SMILES for 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea is O=Nc1ccc(NC(=S)N[C@@H]2CCCC[C@H]2NCc2ccccc2)cc1.
What is the InChIKey of 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea?
The InChIKey is SCYWHLHGAWREBJ-RTBURBONSA-N. The full InChI is InChI=1S/C20H24N4OS/c25-24-17-12-10-16(11-13-17)22-20(26)23-19-9-5-4-8-18(19)21-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,18-19,21H,4-5,8-9,14H2,(H2,22,23,26)/t18-,19-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea?
1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea has a molecular weight of 368.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea is sourced from PubChem (CID 89139045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).