1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea

C11H17ClN2OS — CID 17217672

IUPAC1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
SMILESCCC(C)NC(=O)NC(C)c1ccc(Cl)s1
InChIInChI=1S/C11H17ClN2OS/c1-4-7(2)13-11(15)14-8(3)9-5-6-10(12)16-9/h5-8H,4H2,1-3H3,(H2,13,14,15)
InChIKeySACMWSKHUSPZTQ-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.56
Rot. Bonds4

About 1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea

1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea (PubChem CID 17217672) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
PubChem CID17217672
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC Name1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
SMILESCCC(C)NC(=O)NC(C)c1ccc(Cl)s1
InChIInChI=1S/C11H17ClN2OS/c1-4-7(2)13-11(15)14-8(3)9-5-6-10(12)16-9/h5-8H,4H2,1-3H3,(H2,13,14,15)
InChIKeySACMWSKHUSPZTQ-UHFFFAOYSA-N
XLogP3.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 61470581
2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61470647
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61470760
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 131207227
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid
CID 107145690
methyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 115579886
2-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 107903709
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-dihydroxybenzamide
CID 103749027
(2S)-2-amino-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]pentanamide
CID 93267274
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-cyclobutylurea
CID 115617781
(Z)-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylpent-2-enamide
CID 47028293
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]propanamide;hydrochloride
CID 119287389

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea?
The IUPAC name of 1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea (CID 17217672) is 1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea is CCC(C)NC(=O)NC(C)c1ccc(Cl)s1.
What is the InChIKey of 1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea?
The InChIKey is SACMWSKHUSPZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS/c1-4-7(2)13-11(15)14-8(3)9-5-6-10(12)16-9/h5-8H,4H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea?
1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea has a molecular weight of 260.79 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea is sourced from PubChem (CID 17217672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).