1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

C19H22N6OS — CID 18771982

IUPAC1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESCCN(CC)Cc1ccnc(NC(=O)Nc2csc(-c3ccncc3)n2)c1
InChIInChI=1S/C19H22N6OS/c1-3-25(4-2)12-14-5-10-21-16(11-14)23-19(26)24-17-13-27-18(22-17)15-6-8-20-9-7-15/h5-11,13H,3-4,12H2,1-2H3,(H2,21,23,24,26)
InChIKeyDBMVSKQVJPGMQP-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.09
Rot. Bonds7

About 1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (PubChem CID 18771982) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
PubChem CID18771982
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESCCN(CC)Cc1ccnc(NC(=O)Nc2csc(-c3ccncc3)n2)c1
InChIInChI=1S/C19H22N6OS/c1-3-25(4-2)12-14-5-10-21-16(11-14)23-19(26)24-17-13-27-18(22-17)15-6-8-20-9-7-15/h5-11,13H,3-4,12H2,1-2H3,(H2,21,23,24,26)
InChIKeyDBMVSKQVJPGMQP-UHFFFAOYSA-N
XLogP4.09
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (CID 18771982) is 1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is CCN(CC)Cc1ccnc(NC(=O)Nc2csc(-c3ccncc3)n2)c1.
What is the InChIKey of 1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The InChIKey is DBMVSKQVJPGMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-3-25(4-2)12-14-5-10-21-16(11-14)23-19(26)24-17-13-27-18(22-17)15-6-8-20-9-7-15/h5-11,13H,3-4,12H2,1-2H3,(H2,21,23,24,26).
What are the key properties of 1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea has a molecular weight of 382.49 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylaminomethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 18771982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).