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

C14H13BrN2S — CID 19057847

IUPAC1-[(4-bromophenyl)methyl]-3-phenylthiourea
SMILESS=C(NCc1ccc(Br)cc1)Nc1ccccc1
InChIInChI=1S/C14H13BrN2S/c15-12-8-6-11(7-9-12)10-16-14(18)17-13-4-2-1-3-5-13/h1-9H,10H2,(H2,16,17,18)
InChIKeyXLEVZQWDWGUOCX-UHFFFAOYSA-N
MW321.24 g/mol
LogP3.94
Rot. Bonds3

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

1-[(4-bromophenyl)methyl]-3-phenylthiourea (PubChem CID 19057847) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-phenylthiourea
PubChem CID19057847
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name1-[(4-bromophenyl)methyl]-3-phenylthiourea
SMILESS=C(NCc1ccc(Br)cc1)Nc1ccccc1
InChIInChI=1S/C14H13BrN2S/c15-12-8-6-11(7-9-12)10-16-14(18)17-13-4-2-1-3-5-13/h1-9H,10H2,(H2,16,17,18)
InChIKeyXLEVZQWDWGUOCX-UHFFFAOYSA-N
XLogP3.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 53.94
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-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea
CID 3256503
1-[(4-bromophenyl)methyl]-3-ethylthiourea
CID 115617009
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 122215413
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
2-anilino-N-[(4-bromophenyl)methyl]acetamide
CID 60862420
1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea
CID 2110623
1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077073
1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea
CID 116507746

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-phenylthiourea (CID 19057847) is 1-[(4-bromophenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-phenylthiourea is S=C(NCc1ccc(Br)cc1)Nc1ccccc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-phenylthiourea?
The InChIKey is XLEVZQWDWGUOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c15-12-8-6-11(7-9-12)10-16-14(18)17-13-4-2-1-3-5-13/h1-9H,10H2,(H2,16,17,18).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-phenylthiourea?
1-[(4-bromophenyl)methyl]-3-phenylthiourea has a molecular weight of 321.24 g/mol, XLogP of 3.94, 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-phenylthiourea is sourced from PubChem (CID 19057847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).