1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea

C18H26N4O2S — CID 99787218

IUPAC1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCOc1cccc(N[C@H](CNC(=O)Nc2nc(C)cs2)C(C)(C)C)c1
InChIInChI=1S/C18H26N4O2S/c1-12-11-25-17(20-12)22-16(23)19-10-15(18(2,3)4)21-13-7-6-8-14(9-13)24-5/h6-9,11,15,21H,10H2,1-5H3,(H2,19,20,22,23)/t15-/m1/s1
InChIKeyXZUPPLPTCGXRIH-OAHLLOKOSA-N
MW362.50 g/mol
LogP4.11
Rot. Bonds6

About 1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea

1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea (PubChem CID 99787218) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
PubChem CID99787218
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCOc1cccc(N[C@H](CNC(=O)Nc2nc(C)cs2)C(C)(C)C)c1
InChIInChI=1S/C18H26N4O2S/c1-12-11-25-17(20-12)22-16(23)19-10-15(18(2,3)4)21-13-7-6-8-14(9-13)24-5/h6-9,11,15,21H,10H2,1-5H3,(H2,19,20,22,23)/t15-/m1/s1
InChIKeyXZUPPLPTCGXRIH-OAHLLOKOSA-N
XLogP4.11
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea with MolForge

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Related Compounds

2-[3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]acetic acid
CID 61196286
2-(3-methoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 113451359
2-(3-methoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 104770250
ethyl 2-(3-methoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 104770658
N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-2-carboxamide
CID 110696202
1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]urea
CID 4519858
3-methoxy-N-[3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 17226207
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 111119318
1-(4-ethyl-1,3-thiazol-2-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 87065383
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 47194289
4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]benzoic acid
CID 115412042
3-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18912879

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea (CID 99787218) is 1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea is COc1cccc(N[C@H](CNC(=O)Nc2nc(C)cs2)C(C)(C)C)c1.
What is the InChIKey of 1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is XZUPPLPTCGXRIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-12-11-25-17(20-12)22-16(23)19-10-15(18(2,3)4)21-13-7-6-8-14(9-13)24-5/h6-9,11,15,21H,10H2,1-5H3,(H2,19,20,22,23)/t15-/m1/s1.
What are the key properties of 1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 362.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutyl]-3-(4-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 99787218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).