1-[(4-bromophenyl)methyl]-3-ethylthiourea

C10H13BrN2S — CID 115617009

IUPAC1-[(4-bromophenyl)methyl]-3-ethylthiourea
SMILESCCNC(=S)NCc1ccc(Br)cc1
InChIInChI=1S/C10H13BrN2S/c1-2-12-10(14)13-7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H2,12,13,14)
InChIKeyRQQCORLJDPJMHW-UHFFFAOYSA-N
MW273.20 g/mol
LogP2.43
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-ethylthiourea

1-[(4-bromophenyl)methyl]-3-ethylthiourea (PubChem CID 115617009) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-ethylthiourea
PubChem CID115617009
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name1-[(4-bromophenyl)methyl]-3-ethylthiourea
SMILESCCNC(=S)NCc1ccc(Br)cc1
InChIInChI=1S/C10H13BrN2S/c1-2-12-10(14)13-7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H2,12,13,14)
InChIKeyRQQCORLJDPJMHW-UHFFFAOYSA-N
XLogP2.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 47512467
1-[(4-bromophenyl)methyl]-3-phenylthiourea
CID 19057847
1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 43911227
ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate
CID 71758606
1-propyl-3-[(4-propylphenyl)methyl]thiourea
CID 154931628
1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea
CID 86082414
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
2-amino-N-[(4-bromophenyl)methyl]-2-ethylbutanamide
CID 79810288
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1,3-bis[(4-butoxyphenyl)methyl]thiourea
CID 3095518

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-ethylthiourea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-ethylthiourea (CID 115617009) is 1-[(4-bromophenyl)methyl]-3-ethylthiourea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-ethylthiourea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-ethylthiourea is CCNC(=S)NCc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-ethylthiourea?
The InChIKey is RQQCORLJDPJMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-2-12-10(14)13-7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H2,12,13,14).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-ethylthiourea?
1-[(4-bromophenyl)methyl]-3-ethylthiourea has a molecular weight of 273.20 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-ethylthiourea is sourced from PubChem (CID 115617009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).