1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea

C12H21N3O2S — CID 97095818

IUPAC1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea
SMILESCC[C@H](C)c1csc(NC(=O)NCCCOC)n1
InChIInChI=1S/C12H21N3O2S/c1-4-9(2)10-8-18-12(14-10)15-11(16)13-6-5-7-17-3/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16)/t9-/m0/s1
InChIKeyARIWNQAEKDCVJE-VIFPVBQESA-N
MW271.39 g/mol
LogP2.81
Rot. Bonds7

About 1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea

1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea (PubChem CID 97095818) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea
PubChem CID97095818
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea
SMILESCC[C@H](C)c1csc(NC(=O)NCCCOC)n1
InChIInChI=1S/C12H21N3O2S/c1-4-9(2)10-8-18-12(14-10)15-11(16)13-6-5-7-17-3/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16)/t9-/m0/s1
InChIKeyARIWNQAEKDCVJE-VIFPVBQESA-N
XLogP2.81
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 73439355
CID 73439355
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CID 95828323
CID 95828323
CID 177799639
CID 177799639
CID 71864253
CID 71864253
CID 72117315
CID 72117315
CID 164642029
CID 164642029
CID 10732857
CID 10732857
CID 113548953
CID 113548953
CID 122133121
CID 122133121
CID 122150552
CID 122150552
CID 42953890
CID 42953890

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea (CID 97095818) is 1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea is CC[C@H](C)c1csc(NC(=O)NCCCOC)n1.
What is the InChIKey of 1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea?
The InChIKey is ARIWNQAEKDCVJE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-9(2)10-8-18-12(14-10)15-11(16)13-6-5-7-17-3/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16)/t9-/m0/s1.
What are the key properties of 1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea?
1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea has a molecular weight of 271.39 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 97095818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).