1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea

C16H20ClN3OS — CID 78877832

IUPAC1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea
SMILESCc1cc(NC(=O)NC(C)c2ccc(Cl)s2)ccc1N(C)C
InChIInChI=1S/C16H20ClN3OS/c1-10-9-12(5-6-13(10)20(3)4)19-16(21)18-11(2)14-7-8-15(17)22-14/h5-9,11H,1-4H3,(H2,18,19,21)
InChIKeyYCMOHXAXBZEWDQ-UHFFFAOYSA-N
MW337.88 g/mol
LogP4.66
Rot. Bonds4

About 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea (PubChem CID 78877832) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea
PubChem CID78877832
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea
SMILESCc1cc(NC(=O)NC(C)c2ccc(Cl)s2)ccc1N(C)C
InChIInChI=1S/C16H20ClN3OS/c1-10-9-12(5-6-13(10)20(3)4)19-16(21)18-11(2)14-7-8-15(17)22-14/h5-9,11H,1-4H3,(H2,18,19,21)
InChIKeyYCMOHXAXBZEWDQ-UHFFFAOYSA-N
XLogP4.66
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17181664
1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 61471421
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 17181717
5-[1-[(4-chloro-3-methylphenyl)carbamoylamino]ethyl]-N-hydroxythiophene-2-carboxamide
CID 58418295
1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17217672
N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-methylphenyl]propanamide
CID 43677288
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 131207227
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methoxy-5-methylphenyl)urea
CID 17181700
1-[4-(dimethylamino)-3-methylphenyl]-3-(2-hydroxyethyl)urea
CID 110894213
methyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 115579886
N-(4-chlorophenyl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]acetamide
CID 61469757
2-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]cyclopropane-1-carboxamide
CID 114998144

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea?
The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea (CID 78877832) is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea.
What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea?
The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea is Cc1cc(NC(=O)NC(C)c2ccc(Cl)s2)ccc1N(C)C.
What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea?
The InChIKey is YCMOHXAXBZEWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-10-9-12(5-6-13(10)20(3)4)19-16(21)18-11(2)14-7-8-15(17)22-14/h5-9,11H,1-4H3,(H2,18,19,21).
What are the key properties of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea?
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea has a molecular weight of 337.88 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea is sourced from PubChem (CID 78877832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).