1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea

C16H24ClN3O3S2 — CID 8618275

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea
SMILESCCC[C@@H](C)NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C16H24ClN3O3S2/c1-3-4-12(2)18-16(24)19-15-11-13(5-6-14(15)17)25(21,22)20-7-9-23-10-8-20/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,18,19,24)/t12-/m1/s1
InChIKeyPGUZWAHGAFVLLU-GFCCVEGCSA-N
MW405.97 g/mol
LogP2.84
Rot. Bonds6

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea (PubChem CID 8618275) has the molecular formula C16H24ClN3O3S2 and a molecular weight of 405.97 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea
PubChem CID8618275
Molecular FormulaC16H24ClN3O3S2
Molecular Weight405.97 g/mol
Exact Mass405.09
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea
SMILESCCC[C@@H](C)NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C16H24ClN3O3S2/c1-3-4-12(2)18-16(24)19-15-11-13(5-6-14(15)17)25(21,22)20-7-9-23-10-8-20/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,18,19,24)/t12-/m1/s1
InChIKeyPGUZWAHGAFVLLU-GFCCVEGCSA-N
XLogP2.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(cyclopropanecarbonylamino)thiourea
CID 8625090
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide
CID 8617841
N-(2-acetamidoethyl)-N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)oxamide
CID 108520247
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108911015
3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea
CID 55353506
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)cyclobutanecarboxamide
CID 17475932
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108520240
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24980260
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide
CID 2946302
(2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide
CID 8625398
1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 4829989
N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-N-(2-hydroxyphenyl)oxamide
CID 108514243

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea (CID 8618275) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea is CCC[C@@H](C)NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea?
The InChIKey is PGUZWAHGAFVLLU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24ClN3O3S2/c1-3-4-12(2)18-16(24)19-15-11-13(5-6-14(15)17)25(21,22)20-7-9-23-10-8-20/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,18,19,24)/t12-/m1/s1.
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea has a molecular weight of 405.97 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea is sourced from PubChem (CID 8618275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).