3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea

C20H32N6S2 — CID 160778161

IUPAC3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)NN=C(C)C(=NNC(=S)N(CC)CC)c1ccc(C)cc1
InChIInChI=1S/C20H32N6S2/c1-7-25(8-2)19(27)23-21-16(6)18(17-13-11-15(5)12-14-17)22-24-20(28)26(9-3)10-4/h11-14H,7-10H2,1-6H3,(H,23,27)(H,24,28)
InChIKeyUFXQCMIHAWTKBC-UHFFFAOYSA-N
MW420.65 g/mol
LogP3.51
Rot. Bonds8

About 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea

3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea (PubChem CID 160778161) has the molecular formula C20H32N6S2 and a molecular weight of 420.65 g/mol. Its IUPAC name is 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea.

Molecular Properties

Compound Name3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea
PubChem CID160778161
Molecular FormulaC20H32N6S2
Molecular Weight420.65 g/mol
Exact Mass420.21
IUPAC Name3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)NN=C(C)C(=NNC(=S)N(CC)CC)c1ccc(C)cc1
InChIInChI=1S/C20H32N6S2/c1-7-25(8-2)19(27)23-21-16(6)18(17-13-11-15(5)12-14-17)22-24-20(28)26(9-3)10-4/h11-14H,7-10H2,1-6H3,(H,23,27)(H,24,28)
InChIKeyUFXQCMIHAWTKBC-UHFFFAOYSA-N
XLogP3.51
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea
CID 158465057
[(Z)-[(1Z)-1-(carbamoylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]urea
CID 135052018
3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea
CID 147427246
3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea
CID 5465930
1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 142539455
N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide
CID 157307178
1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 54119052
1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 142539582
N-(diethylcarbamothioyl)-2-(4-methylphenoxy)acetamide
CID 4634190
3-(4-acetylphenyl)-1,1-diethylthiourea
CID 19652941
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
CID 160820655
[(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea
CID 135052102

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea?
The IUPAC name of 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea (CID 160778161) is 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea.
What is the SMILES notation for 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea?
The canonical SMILES for 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea is CCN(CC)C(=S)NN=C(C)C(=NNC(=S)N(CC)CC)c1ccc(C)cc1.
What is the InChIKey of 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea?
The InChIKey is UFXQCMIHAWTKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6S2/c1-7-25(8-2)19(27)23-21-16(6)18(17-13-11-15(5)12-14-17)22-24-20(28)26(9-3)10-4/h11-14H,7-10H2,1-6H3,(H,23,27)(H,24,28).
What are the key properties of 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea?
3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea has a molecular weight of 420.65 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea is sourced from PubChem (CID 160778161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).