1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea

C16H15ClN4O2S2 — CID 39378607

IUPAC1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN4O2S2/c1-2-18-16(24)20-19-10-11-3-8-15(14(9-11)21(22)23)25-13-6-4-12(17)5-7-13/h3-10H,2H2,1H3,(H2,18,20,24)/b19-10+
InChIKeyYHRDRGXPWHQHAF-VXLYETTFSA-N
MW394.91 g/mol
LogP4.22
Rot. Bonds6

About 1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea

1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea (PubChem CID 39378607) has the molecular formula C16H15ClN4O2S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
PubChem CID39378607
Molecular FormulaC16H15ClN4O2S2
Molecular Weight394.91 g/mol
Exact Mass394.03
IUPAC Name1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN4O2S2/c1-2-18-16(24)20-19-10-11-3-8-15(14(9-11)21(22)23)25-13-6-4-12(17)5-7-13/h3-10H,2H2,1H3,(H2,18,20,24)/b19-10+
InChIKeyYHRDRGXPWHQHAF-VXLYETTFSA-N
XLogP4.22
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea
CID 39378546
1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea
CID 6147753
1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
CID 4075173
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
CID 2766462
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 6112984
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 98095612
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea (CID 39378607) is 1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is YHRDRGXPWHQHAF-VXLYETTFSA-N. The full InChI is InChI=1S/C16H15ClN4O2S2/c1-2-18-16(24)20-19-10-11-3-8-15(14(9-11)21(22)23)25-13-6-4-12(17)5-7-13/h3-10H,2H2,1H3,(H2,18,20,24)/b19-10+.
What are the key properties of 1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea?
1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 394.91 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 39378607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).