1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea

C10H9BrN4O2S2 — CID 167941357

IUPAC1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea
SMILESO=C(NCc1csc(Br)c1)NNC(=O)c1nccs1
InChIInChI=1S/C10H9BrN4O2S2/c11-7-3-6(5-19-7)4-13-10(17)15-14-8(16)9-12-1-2-18-9/h1-3,5H,4H2,(H,14,16)(H2,13,15,17)
InChIKeyMRIPMUCIQVCDBK-UHFFFAOYSA-N
MW361.25 g/mol
LogP2.11
Rot. Bonds3

About 1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea

1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea (PubChem CID 167941357) has the molecular formula C10H9BrN4O2S2 and a molecular weight of 361.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea
PubChem CID167941357
Molecular FormulaC10H9BrN4O2S2
Molecular Weight361.25 g/mol
Exact Mass359.94
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea
SMILESO=C(NCc1csc(Br)c1)NNC(=O)c1nccs1
InChIInChI=1S/C10H9BrN4O2S2/c11-7-3-6(5-19-7)4-13-10(17)15-14-8(16)9-12-1-2-18-9/h1-3,5H,4H2,(H,14,16)(H2,13,15,17)
InChIKeyMRIPMUCIQVCDBK-UHFFFAOYSA-N
XLogP2.11
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 130948300
N-[(5-bromothiophen-3-yl)methyl]thiophene-3-carboxamide
CID 47183552
N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide
CID 131134392
1-[(5-bromothiophen-3-yl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 47253712
N-[(5-bromothiophen-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62198261
N-[(5-bromothiophen-3-yl)methyl]thiadiazole-4-carboxamide
CID 47329110
N-(aminomethyl)-1,3-thiazole-2-carboxamide
CID 123824838
N-[(5-bromothiophen-3-yl)methyl]hydroxylamine
CID 82686785
N-[(5-bromothiophen-3-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 38637755
N-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazole-2-carboxamide
CID 100673789
5-bromo-N-[(5-bromothiophen-3-yl)methyl]pentanamide
CID 141389322
5-bromo-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
CID 43424452

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea (CID 167941357) is 1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea is O=C(NCc1csc(Br)c1)NNC(=O)c1nccs1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea?
The InChIKey is MRIPMUCIQVCDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O2S2/c11-7-3-6(5-19-7)4-13-10(17)15-14-8(16)9-12-1-2-18-9/h1-3,5H,4H2,(H,14,16)(H2,13,15,17).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea?
1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea has a molecular weight of 361.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-3-(1,3-thiazole-2-carbonylamino)urea is sourced from PubChem (CID 167941357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).