1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C17H21N5O3S2 — CID 2209285

IUPAC1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CCCO1
InChIInChI=1S/C17H21N5O3S2/c1-12(15-4-2-11-25-15)20-17(26)21-13-5-7-14(8-6-13)27(23,24)22-16-18-9-3-10-19-16/h3,5-10,12,15H,2,4,11H2,1H3,(H,18,19,22)(H2,20,21,26)/t12-,15-/m0/s1
InChIKeySGIFMUWXDOFORS-WFASDCNBSA-N
MW407.52 g/mol
LogP2.13
Rot. Bonds6

About 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 2209285) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID2209285
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC Name1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CCCO1
InChIInChI=1S/C17H21N5O3S2/c1-12(15-4-2-11-25-15)20-17(26)21-13-5-7-14(8-6-13)27(23,24)22-16-18-9-3-10-19-16/h3,5-10,12,15H,2,4,11H2,1H3,(H,18,19,22)(H2,20,21,26)/t12-,15-/m0/s1
InChIKeySGIFMUWXDOFORS-WFASDCNBSA-N
XLogP2.13
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea
CID 7450092
1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675893
1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19675023
1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19653510
1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 27087793
N-[1-(oxolan-2-yl)ethyl]-4-(phenylsulfamoyl)benzamide
CID 46573470
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675898
(2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide
CID 2209033
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-pyridin-2-ylurea
CID 94120386

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 2209285) is 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is C[C@H](NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CCCO1.
What is the InChIKey of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is SGIFMUWXDOFORS-WFASDCNBSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-12(15-4-2-11-25-15)20-17(26)21-13-5-7-14(8-6-13)27(23,24)22-16-18-9-3-10-19-16/h3,5-10,12,15H,2,4,11H2,1H3,(H,18,19,22)(H2,20,21,26)/t12-,15-/m0/s1.
What are the key properties of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 407.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 2209285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).