1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea

C19H24N2O2S — CID 19651838

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
SMILESCOc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1OC
InChIInChI=1S/C19H24N2O2S/c1-14(9-10-15-7-5-4-6-8-15)20-19(24)21-16-11-12-17(22-2)18(13-16)23-3/h4-8,11-14H,9-10H2,1-3H3,(H2,20,21,24)
InChIKeyVGNFEIWQVRCNAJ-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.01
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea

1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea (PubChem CID 19651838) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
PubChem CID19651838
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
SMILESCOc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1OC
InChIInChI=1S/C19H24N2O2S/c1-14(9-10-15-7-5-4-6-8-15)20-19(24)21-16-11-12-17(22-2)18(13-16)23-3/h4-8,11-14H,9-10H2,1-3H3,(H2,20,21,24)
InChIKeyVGNFEIWQVRCNAJ-UHFFFAOYSA-N
XLogP4.01
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750376
1-(3,4-dimethoxyphenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751257
methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579748
N-[4-methoxy-3-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]phenyl]acetamide
CID 52505928
N-[4-methoxy-3-[[(2S)-4-phenylbutan-2-yl]carbamoylamino]phenyl]acetamide
CID 52505927
methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100568233
1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100661906

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea (CID 19651838) is 1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea is COc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea?
The InChIKey is VGNFEIWQVRCNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-14(9-10-15-7-5-4-6-8-15)20-19(24)21-16-11-12-17(22-2)18(13-16)23-3/h4-8,11-14H,9-10H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea has a molecular weight of 344.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea is sourced from PubChem (CID 19651838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).