1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea

C14H20N6S2 — CID 139163904

IUPAC1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
SMILESCNC(=S)N/N=C(\C)c1cccc(/C(C)=N/NC(=S)NC)c1
InChIInChI=1S/C14H20N6S2/c1-9(17-19-13(21)15-3)11-6-5-7-12(8-11)10(2)18-20-14(22)16-4/h5-8H,1-4H3,(H2,15,19,21)(H2,16,20,22)/b17-9+,18-10+
InChIKeySLTDFLGCSVLYTP-BEQMOXJMSA-N
MW336.49 g/mol
LogP1.32
Rot. Bonds4

About 1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea

1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea (PubChem CID 139163904) has the molecular formula C14H20N6S2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
PubChem CID139163904
Molecular FormulaC14H20N6S2
Molecular Weight336.49 g/mol
Exact Mass336.12
IUPAC Name1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
SMILESCNC(=S)N/N=C(\C)c1cccc(/C(C)=N/NC(=S)NC)c1
InChIInChI=1S/C14H20N6S2/c1-9(17-19-13(21)15-3)11-6-5-7-12(8-11)10(2)18-20-14(22)16-4/h5-8H,1-4H3,(H2,15,19,21)(H2,16,20,22)/b17-9+,18-10+
InChIKeySLTDFLGCSVLYTP-BEQMOXJMSA-N
XLogP1.32
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 51.32
H-Bond Donors ≤ 54
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'}

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Related Compounds

1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea
CID 4536463
1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea
CID 7955538
1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea
CID 5108326
1-chloro-3-[(E)-1-phenylethylideneamino]thiourea
CID 119086903
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-methylthiourea
CID 9071843
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea
CID 135676243
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
CID 6047430
1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 5147935
1-[1-(2-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 4317161
N,N'-bis[(E)-1-(3-aminophenyl)ethylideneamino]oxamide
CID 19685958
1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea
CID 95764614

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea (CID 139163904) is 1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea is CNC(=S)N/N=C(\C)c1cccc(/C(C)=N/NC(=S)NC)c1.
What is the InChIKey of 1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea?
The InChIKey is SLTDFLGCSVLYTP-BEQMOXJMSA-N. The full InChI is InChI=1S/C14H20N6S2/c1-9(17-19-13(21)15-3)11-6-5-7-12(8-11)10(2)18-20-14(22)16-4/h5-8H,1-4H3,(H2,15,19,21)(H2,16,20,22)/b17-9+,18-10+.
What are the key properties of 1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea?
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea has a molecular weight of 336.49 g/mol, XLogP of 1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 139163904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).