1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea

C19H21N3O5S — CID 123954286

IUPAC1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea
SMILESO=C1C(NN(C(=S)Nc2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H21N3O5S/c23-14-13(15(24)17(26)18(27)16(14)25)21-22(12-9-5-2-6-10-12)19(28)20-11-7-3-1-4-8-11/h1-10,13-14,16-18,21,23,25-27H,(H,20,28)/t13?,14-,16+,17+,18-/m0/s1
InChIKeyJLRSIVXIYXGKCT-IIWSGJLOSA-N
MW403.46 g/mol
LogP-0.21
Rot. Bonds4

About 1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea

1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea (PubChem CID 123954286) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea.

Molecular Properties

Compound Name1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea
PubChem CID123954286
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea
SMILESO=C1C(NN(C(=S)Nc2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H21N3O5S/c23-14-13(15(24)17(26)18(27)16(14)25)21-22(12-9-5-2-6-10-12)19(28)20-11-7-3-1-4-8-11/h1-10,13-14,16-18,21,23,25-27H,(H,20,28)/t13?,14-,16+,17+,18-/m0/s1
InChIKeyJLRSIVXIYXGKCT-IIWSGJLOSA-N
XLogP-0.21
TPSA125.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-anilino-1,3-diphenylthiourea
CID 71327325
N-phenyl-N-(phenylcarbamothioyl)formamide
CID 110272511
1-(dimethylamino)-1,3-diphenylthiourea
CID 174700414
1-(2-hydroxyethyl)-1,3-diphenylthiourea
CID 838392
1-[(E)-phenacylideneamino]-1,3-diphenylthiourea
CID 15176490
1,1-bis(4-hydroxyphenyl)-3-phenylthiourea
CID 4673242
2-phenoxy-N-phenyl-N-(phenylcarbamothioyl)acetamide
CID 87658528
1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea
CID 88817673
1-(aminosulfanylmethyl)-1,3-diphenylthiourea
CID 90755015
[N-(phenylcarbamothioyl)anilino] 4-bromobenzoate
CID 57108226
1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea
CID 7386005
1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea
CID 99735037

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea?
The IUPAC name of 1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea (CID 123954286) is 1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea.
What is the SMILES notation for 1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea?
The canonical SMILES for 1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea is O=C1C(NN(C(=S)Nc2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea?
The InChIKey is JLRSIVXIYXGKCT-IIWSGJLOSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-14-13(15(24)17(26)18(27)16(14)25)21-22(12-9-5-2-6-10-12)19(28)20-11-7-3-1-4-8-11/h1-10,13-14,16-18,21,23,25-27H,(H,20,28)/t13?,14-,16+,17+,18-/m0/s1.
What are the key properties of 1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea?
1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea has a molecular weight of 403.46 g/mol, XLogP of -0.21, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-1-[[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxocyclohexyl]amino]thiourea is sourced from PubChem (CID 123954286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).