1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea

C18H29N3S — CID 8681645

IUPAC1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCC2(N(C)C)CCCCC2)c1C
InChIInChI=1S/C18H29N3S/c1-14-9-8-10-16(15(14)2)20-17(22)19-13-18(21(3)4)11-6-5-7-12-18/h8-10H,5-7,11-13H2,1-4H3,(H2,19,20,22)
InChIKeyIIQWRDGAVBVYJA-UHFFFAOYSA-N
MW319.52 g/mol
LogP3.85
Rot. Bonds4

About 1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea

1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 8681645) has the molecular formula C18H29N3S and a molecular weight of 319.52 g/mol. Its IUPAC name is 1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID8681645
Molecular FormulaC18H29N3S
Molecular Weight319.52 g/mol
Exact Mass319.21
IUPAC Name1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCC2(N(C)C)CCCCC2)c1C
InChIInChI=1S/C18H29N3S/c1-14-9-8-10-16(15(14)2)20-17(22)19-13-18(21(3)4)11-6-5-7-12-18/h8-10H,5-7,11-13H2,1-4H3,(H2,19,20,22)
InChIKeyIIQWRDGAVBVYJA-UHFFFAOYSA-N
XLogP3.85
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylphenyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]thiourea
CID 8683516
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethylphenyl)thiourea
CID 8660442
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 8656397
1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
CID 4844611
1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 4160327
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide
CID 2538200
1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 8659316
3-carbamothioyl-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide
CID 83112832

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea (CID 8681645) is 1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NCC2(N(C)C)CCCCC2)c1C.
What is the InChIKey of 1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is IIQWRDGAVBVYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3S/c1-14-9-8-10-16(15(14)2)20-17(22)19-13-18(21(3)4)11-6-5-7-12-18/h8-10H,5-7,11-13H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea?
1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 319.52 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 8681645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).