1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea

C12H20N4OS — CID 95131197

IUPAC1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea
SMILESCC[C@@H](CNC(=O)Nc1nccs1)N1CCCC1
InChIInChI=1S/C12H20N4OS/c1-2-10(16-6-3-4-7-16)9-14-11(17)15-12-13-5-8-18-12/h5,8,10H,2-4,6-7,9H2,1H3,(H2,13,14,15,17)/t10-/m0/s1
InChIKeyXZUMHMMNKNNYAJ-JTQLQIEISA-N
MW268.39 g/mol
LogP2.14
Rot. Bonds5

About 1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea

1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 95131197) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID95131197
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea
SMILESCC[C@@H](CNC(=O)Nc1nccs1)N1CCCC1
InChIInChI=1S/C12H20N4OS/c1-2-10(16-6-3-4-7-16)9-14-11(17)15-12-13-5-8-18-12/h5,8,10H,2-4,6-7,9H2,1H3,(H2,13,14,15,17)/t10-/m0/s1
InChIKeyXZUMHMMNKNNYAJ-JTQLQIEISA-N
XLogP2.14
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-piperidin-1-yl-N-(1,3-thiazol-2-yl)propanamide
CID 40932668
2-acetamido-N-(2-pyrrolidin-1-ylbutyl)-1,3-thiazole-4-carboxamide
CID 71896196
1-[2-(cyclopentylamino)-4-methylpentyl]-3-(1,3-thiazol-2-yl)urea
CID 142671530
N-(2-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-amine
CID 112727052
1-[(2S)-2-pyrrolidin-1-ylpropyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 95284419
1-[(2R)-3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-(1,3-thiazol-2-yl)urea
CID 124727220
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea
CID 51080085
N-(2-pyrrolidin-1-ylethyl)-N'-(1,3-thiazol-2-yl)oxamide
CID 88759235
2-amino-N-(1,3-thiazol-2-yl)butanamide
CID 43649283
2-(butan-2-ylamino)-N-(1,3-thiazol-2-yl)acetamide
CID 42768343
2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid
CID 115428250
2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 137338508

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea (CID 95131197) is 1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea is CC[C@@H](CNC(=O)Nc1nccs1)N1CCCC1.
What is the InChIKey of 1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is XZUMHMMNKNNYAJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4OS/c1-2-10(16-6-3-4-7-16)9-14-11(17)15-12-13-5-8-18-12/h5,8,10H,2-4,6-7,9H2,1H3,(H2,13,14,15,17)/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea?
1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 268.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-pyrrolidin-1-ylbutyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 95131197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).