1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea

C15H24N4OS — CID 71853263

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCN(C)c1cc(CNC(=O)NCC2(C)CCCS2)ccn1
InChIInChI=1S/C15H24N4OS/c1-15(6-4-8-21-15)11-18-14(20)17-10-12-5-7-16-13(9-12)19(2)3/h5,7,9H,4,6,8,10-11H2,1-3H3,(H2,17,18,20)
InChIKeyVHCKXEGNXPOFDN-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.23
Rot. Bonds5

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea (PubChem CID 71853263) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea
PubChem CID71853263
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCN(C)c1cc(CNC(=O)NCC2(C)CCCS2)ccn1
InChIInChI=1S/C15H24N4OS/c1-15(6-4-8-21-15)11-18-14(20)17-10-12-5-7-16-13(9-12)19(2)3/h5,7,9H,4,6,8,10-11H2,1-3H3,(H2,17,18,20)
InChIKeyVHCKXEGNXPOFDN-UHFFFAOYSA-N
XLogP2.23
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea (CID 71853263) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea is CN(C)c1cc(CNC(=O)NCC2(C)CCCS2)ccn1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The InChIKey is VHCKXEGNXPOFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-15(6-4-8-21-15)11-18-14(20)17-10-12-5-7-16-13(9-12)19(2)3/h5,7,9H,4,6,8,10-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea has a molecular weight of 308.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea is sourced from PubChem (CID 71853263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).