1-[(3-bromobenzoyl)amino]-3-phenylthiourea

C14H12BrN3OS — CID 1250783

IUPAC1-[(3-bromobenzoyl)amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C14H12BrN3OS/c15-11-6-4-5-10(9-11)13(19)17-18-14(20)16-12-7-2-1-3-8-12/h1-9H,(H,17,19)(H2,16,18,20)
InChIKeyUAOMZMKPGNWYHM-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.08
Rot. Bonds2

About 1-[(3-bromobenzoyl)amino]-3-phenylthiourea

1-[(3-bromobenzoyl)amino]-3-phenylthiourea (PubChem CID 1250783) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-[(3-bromobenzoyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-bromobenzoyl)amino]-3-phenylthiourea
PubChem CID1250783
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name1-[(3-bromobenzoyl)amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C14H12BrN3OS/c15-11-6-4-5-10(9-11)13(19)17-18-14(20)16-12-7-2-1-3-8-12/h1-9H,(H,17,19)(H2,16,18,20)
InChIKeyUAOMZMKPGNWYHM-UHFFFAOYSA-N
XLogP3.08
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromobenzoyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(3-bromobenzoyl)amino]-3-phenylthiourea (CID 1250783) is 1-[(3-bromobenzoyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-bromobenzoyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(3-bromobenzoyl)amino]-3-phenylthiourea is O=C(NNC(=S)Nc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromobenzoyl)amino]-3-phenylthiourea?
The InChIKey is UAOMZMKPGNWYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-11-6-4-5-10(9-11)13(19)17-18-14(20)16-12-7-2-1-3-8-12/h1-9H,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[(3-bromobenzoyl)amino]-3-phenylthiourea?
1-[(3-bromobenzoyl)amino]-3-phenylthiourea has a molecular weight of 350.24 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromobenzoyl)amino]-3-phenylthiourea is sourced from PubChem (CID 1250783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).