1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea

C18H16ClN7O2S2 — CID 6904911

IUPAC1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N/N=C/c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN7O2S2/c1-11-13(19)4-3-5-14(11)22-17(29)23-20-9-12-6-7-16(15(8-12)26(27)28)30-18-24-21-10-25(18)2/h3-10H,1-2H3,(H2,22,23,29)/b20-9+
InChIKeyWGOVSTMGIULMTN-AWQFTUOYSA-N
MW461.96 g/mol
LogP4.16
Rot. Bonds6

About 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea

1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea (PubChem CID 6904911) has the molecular formula C18H16ClN7O2S2 and a molecular weight of 461.96 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea
PubChem CID6904911
Molecular FormulaC18H16ClN7O2S2
Molecular Weight461.96 g/mol
Exact Mass461.05
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N/N=C/c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN7O2S2/c1-11-13(19)4-3-5-14(11)22-17(29)23-20-9-12-6-7-16(15(8-12)26(27)28)30-18-24-21-10-25(18)2/h3-10H,1-2H3,(H2,22,23,29)/b20-9+
InChIKeyWGOVSTMGIULMTN-AWQFTUOYSA-N
XLogP4.16
TPSA110.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate
CID 6904997
(4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one
CID 2441824
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135731002
1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
CID 39378607
3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one
CID 3886738
N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26757576
1-(4-hydroxyphenyl)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]prop-2-en-1-one
CID 3978982
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
N-(3-chloro-2-methylphenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6030367
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
[4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9316261
N-(3-chloro-2-methylphenyl)-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539727

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea (CID 6904911) is 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea is Cc1c(Cl)cccc1NC(=S)N/N=C/c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea?
The InChIKey is WGOVSTMGIULMTN-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H16ClN7O2S2/c1-11-13(19)4-3-5-14(11)22-17(29)23-20-9-12-6-7-16(15(8-12)26(27)28)30-18-24-21-10-25(18)2/h3-10H,1-2H3,(H2,22,23,29)/b20-9+.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea has a molecular weight of 461.96 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea is sourced from PubChem (CID 6904911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).