1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea

C9H13ClN2OS — CID 23548649

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc(Cl)s1
InChIInChI=1S/C9H13ClN2OS/c1-6(2)12-9(13)11-5-7-3-4-8(10)14-7/h3-4,6H,5H2,1-2H3,(H2,11,12,13)
InChIKeyMMDDWKFMWLLQNA-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.61
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea

1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea (PubChem CID 23548649) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea
PubChem CID23548649
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc(Cl)s1
InChIInChI=1S/C9H13ClN2OS/c1-6(2)12-9(13)11-5-7-3-4-8(10)14-7/h3-4,6H,5H2,1-2H3,(H2,11,12,13)
InChIKeyMMDDWKFMWLLQNA-UHFFFAOYSA-N
XLogP2.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyclohexyl-3-(thiophen-2-ylmethyl)urea
CID 649999
((5-Chlorothiophen-2-yl)methyl)(ethyl)amine
CID 2450168
[(5-Chlorothiophen-2-yl)methyl](methyl)amine
CID 2564750
1-[(5-Chlorothiophen-2-yl)methyl]-3-(cyclopropylmethyl)-1-methylurea
CID 40026778
1-[1-(5-Chlorothiophen-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 45814262
1-[(5-Chlorothiophen-2-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 45828507
1-[(5-Chlorothiophen-2-yl)methyl]-1-methyl-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 45831736
3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-cyclopropylpropanamide
CID 51077583
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-cyclopropylpropanamide
CID 51077584
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 51084817
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 51084818
3-[3-(Azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea
CID 51129449

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea (CID 23548649) is 1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea?
The InChIKey is MMDDWKFMWLLQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-6(2)12-9(13)11-5-7-3-4-8(10)14-7/h3-4,6H,5H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea?
1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea has a molecular weight of 232.74 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 23548649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).