(4-bromophenyl)thiourea

C7H7BrN2S — CID 2735620

IUPAC(4-bromophenyl)thiourea
SMILESNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKeyMRVQULNOKCOGHC-UHFFFAOYSA-N
MW231.12 g/mol
LogP2.10
Rot. Bonds1

About (4-bromophenyl)thiourea

(4-bromophenyl)thiourea (PubChem CID 2735620) has the molecular formula C7H7BrN2S and a molecular weight of 231.12 g/mol. Its IUPAC name is (4-bromophenyl)thiourea.

Molecular Properties

Compound Name(4-bromophenyl)thiourea
PubChem CID2735620
Molecular FormulaC7H7BrN2S
Molecular Weight231.12 g/mol
Exact Mass229.95
IUPAC Name(4-bromophenyl)thiourea
SMILESNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKeyMRVQULNOKCOGHC-UHFFFAOYSA-N
XLogP2.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 52.10
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

Phenylthiourea
CID 676454
N-(4-Bromophenyl)urea
CID 16074
Thiourea, (2-bromophenyl)-
CID 2735618
4-Fluorophenylthiourea
CID 693061
(3-Fluorophenyl)thiourea
CID 2734799
1-(4-Bromophenyl)-3-phenylthiourea
CID 681388
1-(4-Bromophenyl)-3-hydroxyurea
CID 4251126
3-(4-Bromophenyl)-1,1-dimethylthiourea
CID 5376123
4-(4-Bromophenyl)thiosemicarbazide
CID 2735617
(2-Fluorophenyl)thiourea
CID 2737500
1,3-Bis(4-bromophenyl)-2-thiourea
CID 3652630
1-(4-Bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 1906470

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)thiourea?
The IUPAC name of (4-bromophenyl)thiourea (CID 2735620) is (4-bromophenyl)thiourea.
What is the SMILES notation for (4-bromophenyl)thiourea?
The canonical SMILES for (4-bromophenyl)thiourea is NC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)thiourea?
The InChIKey is MRVQULNOKCOGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11).
What are the key properties of (4-bromophenyl)thiourea?
(4-bromophenyl)thiourea has a molecular weight of 231.12 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)thiourea is sourced from PubChem (CID 2735620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).