(4-bromobenzenecarbothioyl)carbamic acid

C8H6BrNO2S — CID 174856850

IUPAC(4-bromobenzenecarbothioyl)carbamic acid
SMILESO=C(O)NC(=S)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrNO2S/c9-6-3-1-5(2-4-6)7(13)10-8(11)12/h1-4H,(H,10,13)(H,11,12)
InChIKeyPVBNQZXIQZCMPZ-UHFFFAOYSA-N
MW260.11 g/mol
LogP2.39
Rot. Bonds1

About (4-bromobenzenecarbothioyl)carbamic acid

(4-bromobenzenecarbothioyl)carbamic acid (PubChem CID 174856850) has the molecular formula C8H6BrNO2S and a molecular weight of 260.11 g/mol. Its IUPAC name is (4-bromobenzenecarbothioyl)carbamic acid.

Molecular Properties

Compound Name(4-bromobenzenecarbothioyl)carbamic acid
PubChem CID174856850
Molecular FormulaC8H6BrNO2S
Molecular Weight260.11 g/mol
Exact Mass258.93
IUPAC Name(4-bromobenzenecarbothioyl)carbamic acid
SMILESO=C(O)NC(=S)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrNO2S/c9-6-3-1-5(2-4-6)7(13)10-8(11)12/h1-4H,(H,10,13)(H,11,12)
InChIKeyPVBNQZXIQZCMPZ-UHFFFAOYSA-N
XLogP2.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromobenzenecarbothioyl)carbamic acid?
The IUPAC name of (4-bromobenzenecarbothioyl)carbamic acid (CID 174856850) is (4-bromobenzenecarbothioyl)carbamic acid.
What is the SMILES notation for (4-bromobenzenecarbothioyl)carbamic acid?
The canonical SMILES for (4-bromobenzenecarbothioyl)carbamic acid is O=C(O)NC(=S)c1ccc(Br)cc1.
What is the InChIKey of (4-bromobenzenecarbothioyl)carbamic acid?
The InChIKey is PVBNQZXIQZCMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2S/c9-6-3-1-5(2-4-6)7(13)10-8(11)12/h1-4H,(H,10,13)(H,11,12).
What are the key properties of (4-bromobenzenecarbothioyl)carbamic acid?
(4-bromobenzenecarbothioyl)carbamic acid has a molecular weight of 260.11 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromobenzenecarbothioyl)carbamic acid is sourced from PubChem (CID 174856850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).