1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea

C18H20N6O4S2 — CID 7096739

IUPAC1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)[C@H](O)[C@@H](O)C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H20N6O4S2/c25-13(15(27)21-23-17(29)19-11-7-3-1-4-8-11)14(26)16(28)22-24-18(30)20-12-9-5-2-6-10-12/h1-10,13-14,25-26H,(H,21,27)(H,22,28)(H2,19,23,29)(H2,20,24,30)/t13-,14-/m1/s1
InChIKeyYGOKVUDSZOZCBB-ZIAGYGMSSA-N
MW448.53 g/mol
LogP-0.26
Rot. Bonds5

About 1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea

1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea (PubChem CID 7096739) has the molecular formula C18H20N6O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea
PubChem CID7096739
Molecular FormulaC18H20N6O4S2
Molecular Weight448.53 g/mol
Exact Mass448.10
IUPAC Name1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)[C@H](O)[C@@H](O)C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H20N6O4S2/c25-13(15(27)21-23-17(29)19-11-7-3-1-4-8-11)14(26)16(28)22-24-18(30)20-12-9-5-2-6-10-12/h1-10,13-14,25-26H,(H,21,27)(H,22,28)(H2,19,23,29)(H2,20,24,30)/t13-,14-/m1/s1
InChIKeyYGOKVUDSZOZCBB-ZIAGYGMSSA-N
XLogP-0.26
TPSA146.78 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 5-0.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate
CID 10258993
1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 39819113
1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
CID 1263273
1-[[2-(2-fluorophenyl)acetyl]amino]-3-phenylthiourea
CID 18269916
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
1-(methylamino)-3-phenylthiourea
CID 13456646
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea
CID 3864523
1-[[(2R)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157616

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea (CID 7096739) is 1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea is O=C(NNC(=S)Nc1ccccc1)[C@H](O)[C@@H](O)C(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea?
The InChIKey is YGOKVUDSZOZCBB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H20N6O4S2/c25-13(15(27)21-23-17(29)19-11-7-3-1-4-8-11)14(26)16(28)22-24-18(30)20-12-9-5-2-6-10-12/h1-10,13-14,25-26H,(H,21,27)(H,22,28)(H2,19,23,29)(H2,20,24,30)/t13-,14-/m1/s1.
What are the key properties of 1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea?
1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea has a molecular weight of 448.53 g/mol, XLogP of -0.26, 5 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea is sourced from PubChem (CID 7096739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).