1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea

C16H16ClN3S2 — CID 6147753

IUPAC1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClN3S2/c1-2-18-16(21)20-19-11-12-3-7-14(8-4-12)22-15-9-5-13(17)6-10-15/h3-11H,2H2,1H3,(H2,18,20,21)/b19-11-
InChIKeyMBAVYGQSFTYCJV-ODLFYWEKSA-N
MW349.91 g/mol
LogP4.31
Rot. Bonds5

About 1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea (PubChem CID 6147753) has the molecular formula C16H16ClN3S2 and a molecular weight of 349.91 g/mol. Its IUPAC name is 1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea
PubChem CID6147753
Molecular FormulaC16H16ClN3S2
Molecular Weight349.91 g/mol
Exact Mass349.05
IUPAC Name1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClN3S2/c1-2-18-16(21)20-19-11-12-3-7-14(8-4-12)22-15-9-5-13(17)6-10-15/h3-11H,2H2,1H3,(H2,18,20,21)/b19-11-
InChIKeyMBAVYGQSFTYCJV-ODLFYWEKSA-N
XLogP4.31
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
CID 39378607
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 2402386
1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 94829795
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]acetamide
CID 126217149
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
CID 126378381
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea (CID 6147753) is 1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1ccc(Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is MBAVYGQSFTYCJV-ODLFYWEKSA-N. The full InChI is InChI=1S/C16H16ClN3S2/c1-2-18-16(21)20-19-11-12-3-7-14(8-4-12)22-15-9-5-13(17)6-10-15/h3-11H,2H2,1H3,(H2,18,20,21)/b19-11-.
What are the key properties of 1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 349.91 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 6147753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).