1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea

C22H28N2O3S — CID 17370509

IUPAC1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(C(=S)Nc2ccccc2)C2CCCC2)c(OC)c1OC
InChIInChI=1S/C22H28N2O3S/c1-25-19-14-13-16(20(26-2)21(19)27-3)15-24(18-11-7-8-12-18)22(28)23-17-9-5-4-6-10-17/h4-6,9-10,13-14,18H,7-8,11-12,15H2,1-3H3,(H,23,28)
InChIKeyHDTPKDVCOMQFAB-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.85
Rot. Bonds7

About 1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea

1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea (PubChem CID 17370509) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
PubChem CID17370509
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(C(=S)Nc2ccccc2)C2CCCC2)c(OC)c1OC
InChIInChI=1S/C22H28N2O3S/c1-25-19-14-13-16(20(26-2)21(19)27-3)15-24(18-11-7-8-12-18)22(28)23-17-9-5-4-6-10-17/h4-6,9-10,13-14,18H,7-8,11-12,15H2,1-3H3,(H,23,28)
InChIKeyHDTPKDVCOMQFAB-UHFFFAOYSA-N
XLogP4.85
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 3396984
methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate
CID 3540445
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 23770181
1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea
CID 53206710
1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea
CID 13332077
3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea
CID 19935210
1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663
N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 3351558
1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17065510
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 4079700
1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3390068
1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea
CID 46006548

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea (CID 17370509) is 1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea is COc1ccc(CN(C(=S)Nc2ccccc2)C2CCCC2)c(OC)c1OC.
What is the InChIKey of 1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The InChIKey is HDTPKDVCOMQFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-25-19-14-13-16(20(26-2)21(19)27-3)15-24(18-11-7-8-12-18)22(28)23-17-9-5-4-6-10-17/h4-6,9-10,13-14,18H,7-8,11-12,15H2,1-3H3,(H,23,28).
What are the key properties of 1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea has a molecular weight of 400.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 17370509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).