1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea

C18H20N6S2 — CID 54406918

IUPAC1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
SMILESCC(=NNC(=S)Nc1ccccc1)C(C)=NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H20N6S2/c1-13(21-23-17(25)19-15-9-5-3-6-10-15)14(2)22-24-18(26)20-16-11-7-4-8-12-16/h3-12H,1-2H3,(H2,19,23,25)(H2,20,24,26)
InChIKeyVRIQZJRYBTXJRE-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.71
Rot. Bonds5

About 1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea

1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea (PubChem CID 54406918) has the molecular formula C18H20N6S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
PubChem CID54406918
Molecular FormulaC18H20N6S2
Molecular Weight384.53 g/mol
Exact Mass384.12
IUPAC Name1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
SMILESCC(=NNC(=S)Nc1ccccc1)C(C)=NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H20N6S2/c1-13(21-23-17(25)19-15-9-5-3-6-10-15)14(2)22-24-18(26)20-16-11-7-4-8-12-16/h3-12H,1-2H3,(H2,19,23,25)(H2,20,24,26)
InChIKeyVRIQZJRYBTXJRE-UHFFFAOYSA-N
XLogP3.71
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.71
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-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
CID 14325233
1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea
CID 15836297
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
(2Z)-N-methyl-2-phenyl-2-(phenylcarbamothioylhydrazinylidene)acetamide
CID 89330128
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-phenyl-3-[(E)-1-phenylhexylideneamino]thiourea
CID 6391805
1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
CID 904468
1-[(Z)-[(2Z)-1,2-bis(furan-2-yl)-2-(phenylcarbamothioylhydrazinylidene)ethylidene]amino]-3-phenylthiourea
CID 15682850
1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea
CID 131990820
1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea
CID 6941507
1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea
CID 3461984

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The IUPAC name of 1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea (CID 54406918) is 1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea.
What is the SMILES notation for 1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The canonical SMILES for 1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea is CC(=NNC(=S)Nc1ccccc1)C(C)=NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The InChIKey is VRIQZJRYBTXJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S2/c1-13(21-23-17(25)19-15-9-5-3-6-10-15)14(2)22-24-18(26)20-16-11-7-4-8-12-16/h3-12H,1-2H3,(H2,19,23,25)(H2,20,24,26).
What are the key properties of 1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea has a molecular weight of 384.53 g/mol, XLogP of 3.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea is sourced from PubChem (CID 54406918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).