1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

C12H21N3OS — CID 97008333

IUPAC1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)N[C@@H](C)C(C)(C)C)s1
InChIInChI=1S/C12H21N3OS/c1-8-6-13-10(17-8)7-14-11(16)15-9(2)12(3,4)5/h6,9H,7H2,1-5H3,(H2,14,15,16)/t9-/m0/s1
InChIKeyQSXIWBUCKIDCHW-VIFPVBQESA-N
MW255.39 g/mol
LogP2.69
Rot. Bonds3

About 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 97008333) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID97008333
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)N[C@@H](C)C(C)(C)C)s1
InChIInChI=1S/C12H21N3OS/c1-8-6-13-10(17-8)7-14-11(16)15-9(2)12(3,4)5/h6,9H,7H2,1-5H3,(H2,14,15,16)/t9-/m0/s1
InChIKeyQSXIWBUCKIDCHW-VIFPVBQESA-N
XLogP2.69
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea with MolForge

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Related Compounds

1-(3,3-dimethylbutan-2-yl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 71868255
2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 114128695
5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid
CID 114128702
1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]urea
CID 97219054
1-methoxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 130678537
3-amino-3-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 103814782
(5-methyl-1,3-thiazol-2-yl)methylurea
CID 103708250
2-methyl-3-(methylamino)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 103814807
3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 114128717
1-amino-N-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 103814757
1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 111506869
2-amino-2-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 103814824

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (CID 97008333) is 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is Cc1cnc(CNC(=O)N[C@@H](C)C(C)(C)C)s1.
What is the InChIKey of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is QSXIWBUCKIDCHW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3OS/c1-8-6-13-10(17-8)7-14-11(16)15-9(2)12(3,4)5/h6,9H,7H2,1-5H3,(H2,14,15,16)/t9-/m0/s1.
What are the key properties of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 255.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 97008333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).