3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea

C16H25N3OS2 — CID 71920732

IUPAC3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea
SMILESCCSC1CCC(N(C)C(=O)NC(c2nccs2)C2CC2)C1
InChIInChI=1S/C16H25N3OS2/c1-3-21-13-7-6-12(10-13)19(2)16(20)18-14(11-4-5-11)15-17-8-9-22-15/h8-9,11-14H,3-7,10H2,1-2H3,(H,18,20)
InChIKeyMRVLJEBENHSKIY-UHFFFAOYSA-N
MW339.53 g/mol
LogP3.91
Rot. Bonds6

About 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea

3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea (PubChem CID 71920732) has the molecular formula C16H25N3OS2 and a molecular weight of 339.53 g/mol. Its IUPAC name is 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea.

Molecular Properties

Compound Name3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea
PubChem CID71920732
Molecular FormulaC16H25N3OS2
Molecular Weight339.53 g/mol
Exact Mass339.14
IUPAC Name3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea
SMILESCCSC1CCC(N(C)C(=O)NC(c2nccs2)C2CC2)C1
InChIInChI=1S/C16H25N3OS2/c1-3-21-13-7-6-12(10-13)19(2)16(20)18-14(11-4-5-11)15-17-8-9-22-15/h8-9,11-14H,3-7,10H2,1-2H3,(H,18,20)
InChIKeyMRVLJEBENHSKIY-UHFFFAOYSA-N
XLogP3.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(2-hydroxyethyl)urea
CID 71925622
1-cyclopropyl-3-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[(2S)-3-methylbutan-2-yl]urea
CID 97048827
1-(cyclobutylmethyl)-3-[(R)-cyclopropyl(1,3-thiazol-2-yl)methyl]-1-methylurea
CID 95968026
1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 97058827
3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea
CID 97224053
N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-propan-2-ylpiperidine-1-carboxamide
CID 95968029
2-(aminomethyl)-N-(3-ethylsulfanylcyclopentyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 119817004
1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(1R,3R)-3-methylcyclohexyl]urea
CID 100895196
3-(2,6-difluorophenyl)-1-(3-ethylsulfanylcyclopentyl)-1-methylurea
CID 75379365
N-[cyclopropyl(1,3-thiazol-2-yl)methyl]pentan-3-amine
CID 115724090
N-[(R)-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide
CID 124989644
3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea
CID 97059182

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea?
The IUPAC name of 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea (CID 71920732) is 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea.
What is the SMILES notation for 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea?
The canonical SMILES for 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea is CCSC1CCC(N(C)C(=O)NC(c2nccs2)C2CC2)C1.
What is the InChIKey of 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea?
The InChIKey is MRVLJEBENHSKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS2/c1-3-21-13-7-6-12(10-13)19(2)16(20)18-14(11-4-5-11)15-17-8-9-22-15/h8-9,11-14H,3-7,10H2,1-2H3,(H,18,20).
What are the key properties of 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea?
3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea has a molecular weight of 339.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(3-ethylsulfanylcyclopentyl)-1-methylurea is sourced from PubChem (CID 71920732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).