1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea

C12H15BrN2S2 — CID 8769266

IUPAC1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea
SMILESS=C(NCCSc1ccc(Br)cc1)NC1CC1
InChIInChI=1S/C12H15BrN2S2/c13-9-1-5-11(6-2-9)17-8-7-14-12(16)15-10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H2,14,15,16)
InChIKeyGLVFTTINXLLDKU-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.17
Rot. Bonds5

About 1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea

1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea (PubChem CID 8769266) has the molecular formula C12H15BrN2S2 and a molecular weight of 331.30 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea
PubChem CID8769266
Molecular FormulaC12H15BrN2S2
Molecular Weight331.30 g/mol
Exact Mass329.99
IUPAC Name1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea
SMILESS=C(NCCSc1ccc(Br)cc1)NC1CC1
InChIInChI=1S/C12H15BrN2S2/c13-9-1-5-11(6-2-9)17-8-7-14-12(16)15-10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H2,14,15,16)
InChIKeyGLVFTTINXLLDKU-UHFFFAOYSA-N
XLogP3.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9094657
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea
CID 43075796
1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
CID 8680595
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid
CID 63035692
1-cyclopentyl-3-(2-methylsulfanylethyl)thiourea
CID 115760787
3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 110902902
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 2287978
3-(4-bromophenyl)sulfanylpropan-1-ol
CID 43392834
1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea
CID 115596913
1-(4-bromophenyl)sulfanyl-3-(cyclopropylamino)propan-2-ol
CID 43345398
1-cyclopentyl-3-(3,3-diphenylpropyl)thiourea
CID 892266

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea (CID 8769266) is 1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea is S=C(NCCSc1ccc(Br)cc1)NC1CC1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea?
The InChIKey is GLVFTTINXLLDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S2/c13-9-1-5-11(6-2-9)17-8-7-14-12(16)15-10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H2,14,15,16).
What are the key properties of 1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea?
1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea has a molecular weight of 331.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea is sourced from PubChem (CID 8769266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).