1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea

C20H26N2OS2 — CID 100755456

IUPAC1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCOc1ccc(SCCCNC(=S)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C20H26N2OS2/c1-15(2)16-5-7-17(8-6-16)22-20(24)21-13-4-14-25-19-11-9-18(23-3)10-12-19/h5-12,15H,4,13-14H2,1-3H3,(H2,21,22,24)
InChIKeyZCQWSQQKVJQPRC-UHFFFAOYSA-N
MW374.58 g/mol
LogP5.29
Rot. Bonds8

About 1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea

1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 100755456) has the molecular formula C20H26N2OS2 and a molecular weight of 374.58 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID100755456
Molecular FormulaC20H26N2OS2
Molecular Weight374.58 g/mol
Exact Mass374.15
IUPAC Name1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCOc1ccc(SCCCNC(=S)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C20H26N2OS2/c1-15(2)16-5-7-17(8-6-16)22-20(24)21-13-4-14-25-19-11-9-18(23-3)10-12-19/h5-12,15H,4,13-14H2,1-3H3,(H2,21,22,24)
InChIKeyZCQWSQQKVJQPRC-UHFFFAOYSA-N
XLogP5.29
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
CID 8680595
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755693
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8681969
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755782
1-(4-methoxyphenyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972614
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 108990560
1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100694071

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea (CID 100755456) is 1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea is COc1ccc(SCCCNC(=S)Nc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is ZCQWSQQKVJQPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS2/c1-15(2)16-5-7-17(8-6-16)22-20(24)21-13-4-14-25-19-11-9-18(23-3)10-12-19/h5-12,15H,4,13-14H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 374.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 100755456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).