1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea

C19H22N6S2 — CID 14325233

IUPAC1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
SMILESCCC(=N\NC(=S)Nc1ccccc1)/C(C)=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C19H22N6S2/c1-3-17(23-25-19(27)21-16-12-8-5-9-13-16)14(2)22-24-18(26)20-15-10-6-4-7-11-15/h4-13H,3H2,1-2H3,(H2,20,24,26)(H2,21,25,27)/b22-14+,23-17+
InChIKeyATOFKZHGOBXESW-IXVRPATCSA-N
MW398.56 g/mol
LogP4.10
Rot. Bonds6

About 1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea

1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea (PubChem CID 14325233) has the molecular formula C19H22N6S2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
PubChem CID14325233
Molecular FormulaC19H22N6S2
Molecular Weight398.56 g/mol
Exact Mass398.13
IUPAC Name1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
SMILESCCC(=N\NC(=S)Nc1ccccc1)/C(C)=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C19H22N6S2/c1-3-17(23-25-19(27)21-16-12-8-5-9-13-16)14(2)22-24-18(26)20-15-10-6-4-7-11-15/h4-13H,3H2,1-2H3,(H2,20,24,26)(H2,21,25,27)/b22-14+,23-17+
InChIKeyATOFKZHGOBXESW-IXVRPATCSA-N
XLogP4.10
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.10
H-Bond Donors ≤ 54
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

1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea
CID 15836297
1-phenyl-3-[(E)-1-phenylhexylideneamino]thiourea
CID 6391805
1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
CID 14325235
ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate
CID 5088683
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-hexan-3-yl-3-phenylthiourea
CID 115596471
1-(4-methylphenyl)-3-[(Z)-1-phenylpentylideneamino]thiourea
CID 6131885
(2Z)-N-methyl-2-phenyl-2-(phenylcarbamothioylhydrazinylidene)acetamide
CID 89330128
1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 122215413
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
The IUPAC name of 1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea (CID 14325233) is 1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
The canonical SMILES for 1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea is CCC(=N\NC(=S)Nc1ccccc1)/C(C)=N/NC(=S)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
The InChIKey is ATOFKZHGOBXESW-IXVRPATCSA-N. The full InChI is InChI=1S/C19H22N6S2/c1-3-17(23-25-19(27)21-16-12-8-5-9-13-16)14(2)22-24-18(26)20-15-10-6-4-7-11-15/h4-13H,3H2,1-2H3,(H2,20,24,26)(H2,21,25,27)/b22-14+,23-17+.
What are the key properties of 1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea has a molecular weight of 398.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea is sourced from PubChem (CID 14325233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).