1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea

C15H19ClN4OS — CID 94029328

IUPAC1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
SMILESC[C@H](NC(=O)NCc1ccnc(N(C)C)c1)c1ccc(Cl)s1
InChIInChI=1S/C15H19ClN4OS/c1-10(12-4-5-13(16)22-12)19-15(21)18-9-11-6-7-17-14(8-11)20(2)3/h4-8,10H,9H2,1-3H3,(H2,18,19,21)/t10-/m0/s1
InChIKeyXRQCTKKFSHKUBL-JTQLQIEISA-N
MW338.86 g/mol
LogP3.42
Rot. Bonds5

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

1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea (PubChem CID 94029328) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
PubChem CID94029328
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
SMILESC[C@H](NC(=O)NCc1ccnc(N(C)C)c1)c1ccc(Cl)s1
InChIInChI=1S/C15H19ClN4OS/c1-10(12-4-5-13(16)22-12)19-15(21)18-9-11-6-7-17-14(8-11)20(2)3/h4-8,10H,9H2,1-3H3,(H2,18,19,21)/t10-/m0/s1
InChIKeyXRQCTKKFSHKUBL-JTQLQIEISA-N
XLogP3.42
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea with MolForge

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Related Compounds

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 71894772
1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
CID 95134193
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 86994177
1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 94179490
(2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide
CID 95325845
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 75379962
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 51082981
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 94030945
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(dimethylamino)-3-phenylpropyl]urea
CID 78879839
1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17217672
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426710
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936566

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea (CID 94029328) is 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea is C[C@H](NC(=O)NCc1ccnc(N(C)C)c1)c1ccc(Cl)s1.
What is the InChIKey of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
The InChIKey is XRQCTKKFSHKUBL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19ClN4OS/c1-10(12-4-5-13(16)22-12)19-15(21)18-9-11-6-7-17-14(8-11)20(2)3/h4-8,10H,9H2,1-3H3,(H2,18,19,21)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea has a molecular weight of 338.86 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 94029328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).