1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea

C16H18N2OS2 — CID 971461

IUPAC1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)Nc1ccccc1SC
InChIInChI=1S/C16H18N2OS2/c1-11-8-9-14(19-2)13(10-11)18-16(20)17-12-6-4-5-7-15(12)21-3/h4-10H,1-3H3,(H2,17,18,20)
InChIKeyAVDNGSRUMVONBW-UHFFFAOYSA-N
MW318.47 g/mol
LogP4.53
Rot. Bonds4

About 1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea

1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea (PubChem CID 971461) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea
PubChem CID971461
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)Nc1ccccc1SC
InChIInChI=1S/C16H18N2OS2/c1-11-8-9-14(19-2)13(10-11)18-16(20)17-12-6-4-5-7-15(12)21-3/h4-10H,1-3H3,(H2,17,18,20)
InChIKeyAVDNGSRUMVONBW-UHFFFAOYSA-N
XLogP4.53
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 54.53
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-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
N-[2-(difluoromethoxy)-5-methylphenyl]-N'-(4-methylbenzyl)thiourea
CID 970638
N-(2,4-dimethoxyphenyl)-N'-[2-(methylthio)phenyl]thiourea
CID 972146
1-(2-Methoxyphenyl)-3-[2-[(4-methylphenyl)thio]ethyl]thiourea
CID 2015219
N-(2-methoxy-5-methylphenyl)-N'-phenylurea
CID 873654
2-Methoxy-5-methylphenylthiourea
CID 736212
1-(2-Methoxyphenyl)-3-(2-phenylethyl)thiourea
CID 886110
N-benzyl-N'-(2-methoxyphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4283303
1-(2-Methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)urea
CID 972157
N-(2-Methoxy-5-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-4-carboxamide
CID 16020786
2-methoxy-5-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 872104
N-(2-methoxy-5-methylphenyl)-N'-(3-methylphenyl)urea
CID 6469317

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea (CID 971461) is 1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea is COc1ccc(C)cc1NC(=S)Nc1ccccc1SC.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The InChIKey is AVDNGSRUMVONBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-11-8-9-14(19-2)13(10-11)18-16(20)17-12-6-4-5-7-15(12)21-3/h4-10H,1-3H3,(H2,17,18,20).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea?
1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea has a molecular weight of 318.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-(2-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 971461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).