1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea

C9H13ClN2OS — CID 47107929

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C9H13ClN2OS/c1-3-11-9(13)12(2)6-7-4-5-8(10)14-7/h4-5H,3,6H2,1-2H3,(H,11,13)
InChIKeyHXRCHYVVQDHYQS-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.56
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea

1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea (PubChem CID 47107929) 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-ethyl-1-methylurea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
PubChem CID47107929
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C9H13ClN2OS/c1-3-11-9(13)12(2)6-7-4-5-8(10)14-7/h4-5H,3,6H2,1-2H3,(H,11,13)
InChIKeyHXRCHYVVQDHYQS-UHFFFAOYSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
CID 61440287
3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81069269
7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
CID 61440245
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61439670
3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 114144624
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61440000
N-[(5-chlorothiophen-2-yl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80615833
3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-N,N-dimethylbenzamide
CID 55698318
2-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 167865036
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55456845

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea (CID 47107929) is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea is CCNC(=O)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea?
The InChIKey is HXRCHYVVQDHYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-3-11-9(13)12(2)6-7-4-5-8(10)14-7/h4-5H,3,6H2,1-2H3,(H,11,13).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea?
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea has a molecular weight of 232.74 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea is sourced from PubChem (CID 47107929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).