1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea

C12H10BrN3OS2 — CID 18708934

IUPAC1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C12H10BrN3OS2/c13-8-3-5-9(6-4-8)14-12(18)16-15-11(17)10-2-1-7-19-10/h1-7H,(H,15,17)(H2,14,16,18)
InChIKeyYTXXKRRTSIIEKA-UHFFFAOYSA-N
MW356.27 g/mol
LogP3.14
Rot. Bonds2

About 1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea

1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea (PubChem CID 18708934) has the molecular formula C12H10BrN3OS2 and a molecular weight of 356.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea
PubChem CID18708934
Molecular FormulaC12H10BrN3OS2
Molecular Weight356.27 g/mol
Exact Mass354.94
IUPAC Name1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C12H10BrN3OS2/c13-8-3-5-9(6-4-8)14-12(18)16-15-11(17)10-2-1-7-19-10/h1-7H,(H,15,17)(H2,14,16,18)
InChIKeyYTXXKRRTSIIEKA-UHFFFAOYSA-N
XLogP3.14
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 848929
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-carboxamide
CID 1117998
1-(3-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 8000996
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 5043527
N'-[(E)-3-(4-bromophenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 9479090
N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
CID 17099615
N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]thiophene-2-carboxamide
CID 18273574
3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3324996
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]acetamide
CID 809220
2-oxo-N-phenyl-2-[2-(thiophene-2-carbonyl)hydrazinyl]acetamide
CID 171982887
N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2224786

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea (CID 18708934) is 1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea is O=C(NNC(=S)Nc1ccc(Br)cc1)c1cccs1.
What is the InChIKey of 1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea?
The InChIKey is YTXXKRRTSIIEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS2/c13-8-3-5-9(6-4-8)14-12(18)16-15-11(17)10-2-1-7-19-10/h1-7H,(H,15,17)(H2,14,16,18).
What are the key properties of 1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea?
1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea has a molecular weight of 356.27 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea is sourced from PubChem (CID 18708934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).