1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea

C15H20N4O3S — CID 95045659

IUPAC1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCN(C)C[C@H](O)COc1ccc(NC(=O)Nc2nccs2)cc1
InChIInChI=1S/C15H20N4O3S/c1-19(2)9-12(20)10-22-13-5-3-11(4-6-13)17-14(21)18-15-16-7-8-23-15/h3-8,12,20H,9-10H2,1-2H3,(H2,16,17,18,21)/t12-/m0/s1
InChIKeyXKEVDSJITXPSSZ-LBPRGKRZSA-N
MW336.42 g/mol
LogP2.09
Rot. Bonds7

About 1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea

1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 95045659) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID95045659
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCN(C)C[C@H](O)COc1ccc(NC(=O)Nc2nccs2)cc1
InChIInChI=1S/C15H20N4O3S/c1-19(2)9-12(20)10-22-13-5-3-11(4-6-13)17-14(21)18-15-16-7-8-23-15/h3-8,12,20H,9-10H2,1-2H3,(H2,16,17,18,21)/t12-/m0/s1
InChIKeyXKEVDSJITXPSSZ-LBPRGKRZSA-N
XLogP2.09
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-pyridin-2-ylurea
CID 94818055
1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1H-pyrazol-4-yl)urea
CID 47085454
N-[4-(1,3-thiazol-2-ylcarbamoylamino)phenyl]acetamide
CID 47148362
1-benzyl-3-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]urea
CID 94813696
1-(dimethylamino)-3-[4-(pyrimidin-2-ylamino)phenoxy]propan-2-ol
CID 158905883
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 86827257
1-[4-[1-(ethylamino)ethyl]phenyl]-3-(1,3-thiazol-2-yl)urea
CID 61341076
1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 146131702
2-[4-(1,3-thiazol-2-ylcarbamoylamino)phenyl]acetic acid
CID 61188411
N-(4-methoxyphenyl)-N'-(1,3-thiazol-2-yl)oxamide
CID 45000900
4-chloro-N-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 71914612
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea (CID 95045659) is 1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea is CN(C)C[C@H](O)COc1ccc(NC(=O)Nc2nccs2)cc1.
What is the InChIKey of 1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is XKEVDSJITXPSSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-19(2)9-12(20)10-22-13-5-3-11(4-6-13)17-14(21)18-15-16-7-8-23-15/h3-8,12,20H,9-10H2,1-2H3,(H2,16,17,18,21)/t12-/m0/s1.
What are the key properties of 1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea?
1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 336.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 95045659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).