1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea

C16H23N3S — CID 6382919

IUPAC1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea
SMILESCC1CCCC/C1=N\NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H23N3S/c1-13-7-5-6-10-15(13)18-19-16(20)17-12-11-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3,(H2,17,19,20)/b18-15+
InChIKeyDDFOTAVFXPUTFW-OBGWFSINSA-N
MW289.45 g/mol
LogP3.26
Rot. Bonds4

About 1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea

1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea (PubChem CID 6382919) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea
PubChem CID6382919
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea
SMILESCC1CCCC/C1=N\NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H23N3S/c1-13-7-5-6-10-15(13)18-19-16(20)17-12-11-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3,(H2,17,19,20)/b18-15+
InChIKeyDDFOTAVFXPUTFW-OBGWFSINSA-N
XLogP3.26
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.26
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-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea
CID 6079531
1-benzyl-3-[(E)-5-methylhexan-2-ylideneamino]thiourea
CID 9608542
N1-methyl-2-(1-phenylethylidene)hydrazine-1-carbothioamide
CID 7728957
1-[(4-Phenylcyclohexylidene)amino]-3-prop-2-enylthiourea
CID 3291503
3-Butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea
CID 3971286
1-(2-Phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea
CID 4171246
1-(2-Methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea
CID 4661929
1-(Cycloheptylideneamino)-3-(2-phenylethyl)thiourea
CID 5179339
1-benzyl-3-[(E)-1-cyclohexylethylideneamino]thiourea
CID 6005666
1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea
CID 6111533
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 6909017
1-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-3-propan-2-ylthiourea
CID 9611470

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea (CID 6382919) is 1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea is CC1CCCC/C1=N\NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea?
The InChIKey is DDFOTAVFXPUTFW-OBGWFSINSA-N. The full InChI is InChI=1S/C16H23N3S/c1-13-7-5-6-10-15(13)18-19-16(20)17-12-11-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3,(H2,17,19,20)/b18-15+.
What are the key properties of 1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea?
1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea has a molecular weight of 289.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 6382919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).