1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea

C16H16N4S2 — CID 7955538

IUPAC1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea
SMILESCNC(=S)N/N=C(/C)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C16H16N4S2/c1-10(19-20-16(21)17-2)11-7-8-15-13(9-11)18-12-5-3-4-6-14(12)22-15/h3-9,18H,1-2H3,(H2,17,20,21)/b19-10-
InChIKeyLHXFSOKCJJCPOA-GRSHGNNSSA-N
MW328.47 g/mol
LogP3.71
Rot. Bonds2

About 1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea

1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea (PubChem CID 7955538) has the molecular formula C16H16N4S2 and a molecular weight of 328.47 g/mol. Its IUPAC name is 1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea
PubChem CID7955538
Molecular FormulaC16H16N4S2
Molecular Weight328.47 g/mol
Exact Mass328.08
IUPAC Name1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea
SMILESCNC(=S)N/N=C(/C)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C16H16N4S2/c1-10(19-20-16(21)17-2)11-7-8-15-13(9-11)18-12-5-3-4-6-14(12)22-15/h3-9,18H,1-2H3,(H2,17,20,21)/b19-10-
InChIKeyLHXFSOKCJJCPOA-GRSHGNNSSA-N
XLogP3.71
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea with MolForge

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Related Compounds

N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]acetamide
CID 9074069
4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine
CID 5199105
N-ethoxy-1-(10H-phenothiazin-2-yl)ethanimine
CID 87718779
2,4-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
CID 3606847
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-2-amine
CID 134814002
2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]acetamide
CID 78583999
2-(2-fluorophenoxy)-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]acetamide
CID 5107147
3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
CID 4638584
N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]phthalazin-1-amine
CID 6418691
N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4101625
2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline
CID 4598117

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea (CID 7955538) is 1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea is CNC(=S)N/N=C(/C)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea?
The InChIKey is LHXFSOKCJJCPOA-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H16N4S2/c1-10(19-20-16(21)17-2)11-7-8-15-13(9-11)18-12-5-3-4-6-14(12)22-15/h3-9,18H,1-2H3,(H2,17,20,21)/b19-10-.
What are the key properties of 1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea?
1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea has a molecular weight of 328.47 g/mol, XLogP of 3.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 7955538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).