1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea

C20H29N3S — CID 7800933

IUPAC1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea
SMILESS=C(NCc1ccccc1)NN=C1CCCC[C@H]1C1CCCCC1
InChIInChI=1S/C20H29N3S/c24-20(21-15-16-9-3-1-4-10-16)23-22-19-14-8-7-13-18(19)17-11-5-2-6-12-17/h1,3-4,9-10,17-18H,2,5-8,11-15H2,(H2,21,23,24)/t18-/m0/s1
InChIKeyZUHGTTMPXIBJHE-SFHVURJKSA-N
MW343.54 g/mol
LogP4.78
Rot. Bonds4

About 1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea

1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea (PubChem CID 7800933) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is 1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea
PubChem CID7800933
Molecular FormulaC20H29N3S
Molecular Weight343.54 g/mol
Exact Mass343.21
IUPAC Name1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea
SMILESS=C(NCc1ccccc1)NN=C1CCCC[C@H]1C1CCCCC1
InChIInChI=1S/C20H29N3S/c24-20(21-15-16-9-3-1-4-10-16)23-22-19-14-8-7-13-18(19)17-11-5-2-6-12-17/h1,3-4,9-10,17-18H,2,5-8,11-15H2,(H2,21,23,24)/t18-/m0/s1
InChIKeyZUHGTTMPXIBJHE-SFHVURJKSA-N
XLogP4.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-benzyl-3-(1-cyclohexylethylideneamino)thiourea
CID 4083205
1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea
CID 4136086
[(E)-(2-benzylcyclohexylidene)amino]thiourea
CID 24859540
1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
CID 40622518
1-benzyl-3-[(1R,2R)-2-hydroxycyclohexyl]thiourea
CID 40622519
(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724671
1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 8746915
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
1-benzyl-3-(ethylideneamino)thiourea
CID 171138414
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
CID 19650547
1-benzyl-3-(cyclohexylcarbamothioyl)urea
CID 134871380

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea (CID 7800933) is 1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea is S=C(NCc1ccccc1)NN=C1CCCC[C@H]1C1CCCCC1.
What is the InChIKey of 1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea?
The InChIKey is ZUHGTTMPXIBJHE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N3S/c24-20(21-15-16-9-3-1-4-10-16)23-22-19-14-8-7-13-18(19)17-11-5-2-6-12-17/h1,3-4,9-10,17-18H,2,5-8,11-15H2,(H2,21,23,24)/t18-/m0/s1.
What are the key properties of 1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea?
1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea has a molecular weight of 343.54 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea is sourced from PubChem (CID 7800933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).