N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide

C13H17N5S2 — CID 172956080

IUPACN-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide
SMILESCNC(=S)C/N=C/c1ccc(/C=N/NC(=S)NC)cc1
InChIInChI=1S/C13H17N5S2/c1-14-12(19)9-16-7-10-3-5-11(6-4-10)8-17-18-13(20)15-2/h3-8H,9H2,1-2H3,(H,14,19)(H2,15,18,20)/b16-7+,17-8+
InChIKeyUBSFEOYFPXQCGY-GDWCLCACSA-N
MW307.45 g/mol
LogP1.08
Rot. Bonds5

About N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide

N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide (PubChem CID 172956080) has the molecular formula C13H17N5S2 and a molecular weight of 307.45 g/mol. Its IUPAC name is N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide.

Molecular Properties

Compound NameN-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide
PubChem CID172956080
Molecular FormulaC13H17N5S2
Molecular Weight307.45 g/mol
Exact Mass307.09
IUPAC NameN-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide
SMILESCNC(=S)C/N=C/c1ccc(/C=N/NC(=S)NC)cc1
InChIInChI=1S/C13H17N5S2/c1-14-12(19)9-16-7-10-3-5-11(6-4-10)8-17-18-13(20)15-2/h3-8H,9H2,1-2H3,(H,14,19)(H2,15,18,20)/b16-7+,17-8+
InChIKeyUBSFEOYFPXQCGY-GDWCLCACSA-N
XLogP1.08
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 51.08
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'}

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Related Compounds

1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221
1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
CID 3672540
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5125504
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 5381070
1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6155707
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide?
The IUPAC name of N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide (CID 172956080) is N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide.
What is the SMILES notation for N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide?
The canonical SMILES for N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide is CNC(=S)C/N=C/c1ccc(/C=N/NC(=S)NC)cc1.
What is the InChIKey of N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide?
The InChIKey is UBSFEOYFPXQCGY-GDWCLCACSA-N. The full InChI is InChI=1S/C13H17N5S2/c1-14-12(19)9-16-7-10-3-5-11(6-4-10)8-17-18-13(20)15-2/h3-8H,9H2,1-2H3,(H,14,19)(H2,15,18,20)/b16-7+,17-8+.
What are the key properties of N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide?
N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide has a molecular weight of 307.45 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide is sourced from PubChem (CID 172956080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).