1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea

C14H17ClN4O3S — CID 4642544

IUPAC1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea
SMILESO=[N+]([O-])c1cc(Cl)cc(C=NNC(=S)NC2CCCCC2)c1O
InChIInChI=1S/C14H17ClN4O3S/c15-10-6-9(13(20)12(7-10)19(21)22)8-16-18-14(23)17-11-4-2-1-3-5-11/h6-8,11,20H,1-5H2,(H2,17,18,23)
InChIKeyBKTADLWCCGHGGW-UHFFFAOYSA-N
MW356.84 g/mol
LogP3.08
Rot. Bonds4

About 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea

1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea (PubChem CID 4642544) has the molecular formula C14H17ClN4O3S and a molecular weight of 356.84 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea
PubChem CID4642544
Molecular FormulaC14H17ClN4O3S
Molecular Weight356.84 g/mol
Exact Mass356.07
IUPAC Name1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea
SMILESO=[N+]([O-])c1cc(Cl)cc(C=NNC(=S)NC2CCCCC2)c1O
InChIInChI=1S/C14H17ClN4O3S/c15-10-6-9(13(20)12(7-10)19(21)22)8-16-18-14(23)17-11-4-2-1-3-5-11/h6-8,11,20H,1-5H2,(H2,17,18,23)
InChIKeyBKTADLWCCGHGGW-UHFFFAOYSA-N
XLogP3.08
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea (CID 4642544) is 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea is O=[N+]([O-])c1cc(Cl)cc(C=NNC(=S)NC2CCCCC2)c1O.
What is the InChIKey of 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea?
The InChIKey is BKTADLWCCGHGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3S/c15-10-6-9(13(20)12(7-10)19(21)22)8-16-18-14(23)17-11-4-2-1-3-5-11/h6-8,11,20H,1-5H2,(H2,17,18,23).
What are the key properties of 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea?
1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea has a molecular weight of 356.84 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea is sourced from PubChem (CID 4642544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).