3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea

C14H20N6S2 — CID 6399992

IUPAC3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C/C(=N/NC(=S)N(C)C)c1ccccc1
InChIInChI=1S/C14H20N6S2/c1-19(2)13(21)17-15-10-12(11-8-6-5-7-9-11)16-18-14(22)20(3)4/h5-10H,1-4H3,(H,17,21)(H,18,22)/b15-10+,16-12-
InChIKeyLKFNJXLIFHTTQD-HDVIWIBHSA-N
MW336.49 g/mol
LogP1.25
Rot. Bonds4

About 3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea

3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea (PubChem CID 6399992) has the molecular formula C14H20N6S2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea
PubChem CID6399992
Molecular FormulaC14H20N6S2
Molecular Weight336.49 g/mol
Exact Mass336.12
IUPAC Name3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C/C(=N/NC(=S)N(C)C)c1ccccc1
InChIInChI=1S/C14H20N6S2/c1-19(2)13(21)17-15-10-12(11-8-6-5-7-9-11)16-18-14(22)20(3)4/h5-10H,1-4H3,(H,17,21)(H,18,22)/b15-10+,16-12-
InChIKeyLKFNJXLIFHTTQD-HDVIWIBHSA-N
XLogP1.25
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 51.25
H-Bond Donors ≤ 52
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

3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
3-[(Z)-[(1Z)-1-(dimethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-1,1-dimethylthiourea
CID 6411976
[[2-(carbamoylhydrazinylidene)-1-phenylethylidene]amino]urea
CID 6803115
N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide
CID 6399993
O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate
CID 146412293
[(2-hydroxyimino-1-phenylethylidene)amino]thiourea
CID 151020429
[(Z)-[(2E)-2-hydroxyimino-1-phenylethylidene]amino]thiourea
CID 139074433
3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
CID 135925130
bromocopper(1+);1,1-dimethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50919901
O-methyl N-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)propylidene]amino]carbamothioate
CID 146412323
1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea
CID 167361131
3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
CID 154693229

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea?
The IUPAC name of 3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea (CID 6399992) is 3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea is CN(C)C(=S)N/N=C/C(=N/NC(=S)N(C)C)c1ccccc1.
What is the InChIKey of 3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea?
The InChIKey is LKFNJXLIFHTTQD-HDVIWIBHSA-N. The full InChI is InChI=1S/C14H20N6S2/c1-19(2)13(21)17-15-10-12(11-8-6-5-7-9-11)16-18-14(22)20(3)4/h5-10H,1-4H3,(H,17,21)(H,18,22)/b15-10+,16-12-.
What are the key properties of 3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea?
3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea has a molecular weight of 336.49 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea is sourced from PubChem (CID 6399992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).