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

C14H21ClN2O2S — CID 87002686

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea
SMILESO=C(NCCCOCC1CC1)NCCc1ccc(Cl)s1
InChIInChI=1S/C14H21ClN2O2S/c15-13-5-4-12(20-13)6-8-17-14(18)16-7-1-9-19-10-11-2-3-11/h4-5,11H,1-3,6-10H2,(H2,16,17,18)
InChIKeyKGXWBPWQLJRZNB-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.06
Rot. Bonds9

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

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea (PubChem CID 87002686) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea
PubChem CID87002686
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea
SMILESO=C(NCCCOCC1CC1)NCCc1ccc(Cl)s1
InChIInChI=1S/C14H21ClN2O2S/c15-13-5-4-12(20-13)6-8-17-14(18)16-7-1-9-19-10-11-2-3-11/h4-5,11H,1-3,6-10H2,(H2,16,17,18)
InChIKeyKGXWBPWQLJRZNB-UHFFFAOYSA-N
XLogP3.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(cyclopropylmethoxy)propanamide
CID 94800140
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 114140580
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438324
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dichlorophenyl)urea
CID 17466807
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111870022
1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111239733
2-[[2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 106039693
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47247812
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 86992805
2-chloro-N-[3-[3-(cyclopropylmethoxy)propylamino]-3-oxopropyl]benzamide
CID 18168914
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114138901

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea (CID 87002686) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea is O=C(NCCCOCC1CC1)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea?
The InChIKey is KGXWBPWQLJRZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c15-13-5-4-12(20-13)6-8-17-14(18)16-7-1-9-19-10-11-2-3-11/h4-5,11H,1-3,6-10H2,(H2,16,17,18).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea has a molecular weight of 316.85 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea is sourced from PubChem (CID 87002686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).