1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea

C10H10BrN3S2 — CID 21178741

IUPAC1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea
SMILESS=C(NC1=NCCS1)Nc1ccc(Br)cc1
InChIInChI=1S/C10H10BrN3S2/c11-7-1-3-8(4-2-7)13-9(15)14-10-12-5-6-16-10/h1-4H,5-6H2,(H2,12,13,14,15)
InChIKeySNMCHQAXRXTUIK-UHFFFAOYSA-N
MW316.25 g/mol
LogP2.84
Rot. Bonds1

About 1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea

1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea (PubChem CID 21178741) has the molecular formula C10H10BrN3S2 and a molecular weight of 316.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea
PubChem CID21178741
Molecular FormulaC10H10BrN3S2
Molecular Weight316.25 g/mol
Exact Mass314.95
IUPAC Name1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea
SMILESS=C(NC1=NCCS1)Nc1ccc(Br)cc1
InChIInChI=1S/C10H10BrN3S2/c11-7-1-3-8(4-2-7)13-9(15)14-10-12-5-6-16-10/h1-4H,5-6H2,(H2,12,13,14,15)
InChIKeySNMCHQAXRXTUIK-UHFFFAOYSA-N
XLogP2.84
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
N-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 3055292
1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)urea
CID 840553
2-(4-bromophenyl)sulfanyl-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 47265585
1-amino-3-(4-bromophenyl)thiourea
CID 2735617
N-(4-acetylphenyl)-N'-(4,5-dihydro-1,3-thiazol-2-yl)oxamide
CID 108514840
1-N,4-N-bis(4,5-dihydro-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 4066059
N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-2-fluorobenzamide
CID 833913
N-(2,4-dibromophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61477483
N-(2-bromophenyl)-N'-(4,5-dihydro-1,3-thiazol-2-yl)oxamide
CID 108530774
1-(1-adamantyl)-3-(4-bromophenyl)thiourea
CID 19651523
N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924375

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea (CID 21178741) is 1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea is S=C(NC1=NCCS1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea?
The InChIKey is SNMCHQAXRXTUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3S2/c11-7-1-3-8(4-2-7)13-9(15)14-10-12-5-6-16-10/h1-4H,5-6H2,(H2,12,13,14,15).
What are the key properties of 1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea?
1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea has a molecular weight of 316.25 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 21178741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).