1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea

C19H29N3S — CID 7930486

IUPAC1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NN=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H29N3S/c1-13-7-6-8-14(2)17(13)20-18(23)22-21-16-11-9-15(10-12-16)19(3,4)5/h6-8,15H,9-12H2,1-5H3,(H2,20,22,23)/b21-16-
InChIKeyNQOSWOKGBSDIBD-PGMHBOJBSA-N
MW331.53 g/mol
LogP5.18
Rot. Bonds2

About 1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea

1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea (PubChem CID 7930486) has the molecular formula C19H29N3S and a molecular weight of 331.53 g/mol. Its IUPAC name is 1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea
PubChem CID7930486
Molecular FormulaC19H29N3S
Molecular Weight331.53 g/mol
Exact Mass331.21
IUPAC Name1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NN=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H29N3S/c1-13-7-6-8-14(2)17(13)20-18(23)22-21-16-11-9-15(10-12-16)19(3,4)5/h6-8,15H,9-12H2,1-5H3,(H2,20,22,23)/b21-16-
InChIKeyNQOSWOKGBSDIBD-PGMHBOJBSA-N
XLogP5.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.53
LogP ≤ 55.18
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-(cyclohexylideneamino)-3-(2,6-dimethylphenyl)thiourea
CID 7930447
1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea
CID 7930495
1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea
CID 135138920
1-[(4-tert-butylcyclohexylidene)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411492
N-[(4-tert-butylcyclohexylidene)amino]-2-(3-methylphenoxy)acetamide
CID 4547422
2-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]benzamide
CID 4108125
1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea
CID 9216435
1-cyclohexyl-3-(2-fluoro-6-methylphenyl)thiourea
CID 116510369
1-(2,6-dimethylphenyl)-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 7930509
1-(2-chloro-6-methylphenyl)-3-cyclopropylthiourea
CID 116509252
1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea
CID 6271679
N-[(4-tert-butylcyclohexylidene)amino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4620122

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea (CID 7930486) is 1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea is Cc1cccc(C)c1NC(=S)NN=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is NQOSWOKGBSDIBD-PGMHBOJBSA-N. The full InChI is InChI=1S/C19H29N3S/c1-13-7-6-8-14(2)17(13)20-18(23)22-21-16-11-9-15(10-12-16)19(3,4)5/h6-8,15H,9-12H2,1-5H3,(H2,20,22,23)/b21-16-.
What are the key properties of 1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea?
1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 331.53 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 7930486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).