1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C13H15ClN4O4S — CID 135612617

IUPAC1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\NC(=S)NC[C@@H]2CCCO2)c1O
InChIInChI=1S/C13H15ClN4O4S/c14-9-4-8(12(19)11(5-9)18(20)21)6-16-17-13(23)15-7-10-2-1-3-22-10/h4-6,10,19H,1-3,7H2,(H2,15,17,23)/b16-6-/t10-/m0/s1
InChIKeyZGNOBCZKQZQBQQ-KCUAXXGYSA-N
MW358.81 g/mol
LogP1.93
Rot. Bonds5

About 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 135612617) has the molecular formula C13H15ClN4O4S and a molecular weight of 358.81 g/mol. Its IUPAC name is 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID135612617
Molecular FormulaC13H15ClN4O4S
Molecular Weight358.81 g/mol
Exact Mass358.05
IUPAC Name1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\NC(=S)NC[C@@H]2CCCO2)c1O
InChIInChI=1S/C13H15ClN4O4S/c14-9-4-8(12(19)11(5-9)18(20)21)6-16-17-13(23)15-7-10-2-1-3-22-10/h4-6,10,19H,1-3,7H2,(H2,15,17,23)/b16-6-/t10-/m0/s1
InChIKeyZGNOBCZKQZQBQQ-KCUAXXGYSA-N
XLogP1.93
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 135683723
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6598222
1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135933860
1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733273
1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8618647
1-(4-chloro-3-nitrophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8618650
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5041687
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18272725
1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6926234
1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4563993

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 135612617) is 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is O=[N+]([O-])c1cc(Cl)cc(/C=N\NC(=S)NC[C@@H]2CCCO2)c1O.
What is the InChIKey of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ZGNOBCZKQZQBQQ-KCUAXXGYSA-N. The full InChI is InChI=1S/C13H15ClN4O4S/c14-9-4-8(12(19)11(5-9)18(20)21)6-16-17-13(23)15-7-10-2-1-3-22-10/h4-6,10,19H,1-3,7H2,(H2,15,17,23)/b16-6-/t10-/m0/s1.
What are the key properties of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 358.81 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 135612617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).