1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea

C18H29N5O2S — CID 94202398

IUPAC1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
SMILESCN(C)c1ncccc1CNC(=O)NC[C@@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C18H29N5O2S/c1-22(2)16-15(4-3-6-19-16)12-20-17(24)21-13-18(5-11-26-14-18)23-7-9-25-10-8-23/h3-4,6H,5,7-14H2,1-2H3,(H2,20,21,24)/t18-/m0/s1
InChIKeyBCSDPQJGUUIQCB-SFHVURJKSA-N
MW379.53 g/mol
LogP1.15
Rot. Bonds6

About 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea (PubChem CID 94202398) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
PubChem CID94202398
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
SMILESCN(C)c1ncccc1CNC(=O)NC[C@@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C18H29N5O2S/c1-22(2)16-15(4-3-6-19-16)12-20-17(24)21-13-18(5-11-26-14-18)23-7-9-25-10-8-23/h3-4,6H,5,7-14H2,1-2H3,(H2,20,21,24)/t18-/m0/s1
InChIKeyBCSDPQJGUUIQCB-SFHVURJKSA-N
XLogP1.15
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea with MolForge

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Related Compounds

2-(2-hydroxyphenyl)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 124727496
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(2R)-1-morpholin-4-ylpropan-2-yl]urea
CID 94029349
1-(3-acetylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696476
5-methyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]pyrazine-2-carboxamide
CID 39155566
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
1-(4-methoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 42960503
N,N-dimethyl-3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]pyridin-4-amine
CID 97341942
1-[(1R)-1-(furan-2-yl)ethyl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 94028637
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119862768
2-methoxy-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 39156035
2-amino-2-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]propanamide
CID 119862763

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea (CID 94202398) is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea is CN(C)c1ncccc1CNC(=O)NC[C@@]1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The InChIKey is BCSDPQJGUUIQCB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-22(2)16-15(4-3-6-19-16)12-20-17(24)21-13-18(5-11-26-14-18)23-7-9-25-10-8-23/h3-4,6H,5,7-14H2,1-2H3,(H2,20,21,24)/t18-/m0/s1.
What are the key properties of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea has a molecular weight of 379.53 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea is sourced from PubChem (CID 94202398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).