1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea

C13H15ClN4OS — CID 47221237

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea
SMILESCN(C)c1ccc(NC(=O)NCc2ccc(Cl)s2)cn1
InChIInChI=1S/C13H15ClN4OS/c1-18(2)12-6-3-9(7-15-12)17-13(19)16-8-10-4-5-11(14)20-10/h3-7H,8H2,1-2H3,(H2,16,17,19)
InChIKeyFULIDQDNACJLKO-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.18
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea

1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea (PubChem CID 47221237) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea
PubChem CID47221237
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea
SMILESCN(C)c1ccc(NC(=O)NCc2ccc(Cl)s2)cn1
InChIInChI=1S/C13H15ClN4OS/c1-18(2)12-6-3-9(7-15-12)17-13(19)16-8-10-4-5-11(14)20-10/h3-7H,8H2,1-2H3,(H2,16,17,19)
InChIKeyFULIDQDNACJLKO-UHFFFAOYSA-N
XLogP3.18
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea (CID 47221237) is 1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea is CN(C)c1ccc(NC(=O)NCc2ccc(Cl)s2)cn1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea?
The InChIKey is FULIDQDNACJLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-18(2)12-6-3-9(7-15-12)17-13(19)16-8-10-4-5-11(14)20-10/h3-7H,8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea?
1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea has a molecular weight of 310.81 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-[6-(dimethylamino)-3-pyridinyl]urea is sourced from PubChem (CID 47221237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).