[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane

C27H34N6S2 — CID 161221601

IUPAC[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane
SMILESCC.CC.Cc1cc(C(=NNC(N)=S)c2ccccc2)cc(C(=NNC(N)=S)c2ccccc2)c1
InChIInChI=1S/C23H22N6S2.2C2H6/c1-15-12-18(20(26-28-22(24)30)16-8-4-2-5-9-16)14-19(13-15)21(27-29-23(25)31)17-10-6-3-7-11-17;2*1-2/h2-14H,1H3,(H3,24,28,30)(H3,25,29,31);2*1-2H3
InChIKeyUXOVTASIBRJNBP-UHFFFAOYSA-N
MW506.75 g/mol
LogP5.22
Rot. Bonds6

About [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane

[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane (PubChem CID 161221601) has the molecular formula C27H34N6S2 and a molecular weight of 506.75 g/mol. Its IUPAC name is [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane.

Molecular Properties

Compound Name[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane
PubChem CID161221601
Molecular FormulaC27H34N6S2
Molecular Weight506.75 g/mol
Exact Mass506.23
IUPAC Name[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane
SMILESCC.CC.Cc1cc(C(=NNC(N)=S)c2ccccc2)cc(C(=NNC(N)=S)c2ccccc2)c1
InChIInChI=1S/C23H22N6S2.2C2H6/c1-15-12-18(20(26-28-22(24)30)16-8-4-2-5-9-16)14-19(13-15)21(27-29-23(25)31)17-10-6-3-7-11-17;2*1-2/h2-14H,1H3,(H3,24,28,30)(H3,25,29,31);2*1-2H3
InChIKeyUXOVTASIBRJNBP-UHFFFAOYSA-N
XLogP5.22
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.75
LogP ≤ 55.22
H-Bond Donors ≤ 54
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

Benzophenone thiosemicarbazide
CID 3001308
3-Mercapto-5,6-diphenyl-1,2,4-triazine
CID 700795
[(Z)-1-[4-[(Z)-N-(carbamothioylamino)-C-methyl-carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 5387783
[(E)-[(4-methylphenyl)-phenylmethylidene]amino]thiourea
CID 15722900
[(Z)-1,3-diphenylpropylideneamino]thiourea
CID 44449925
5,6-Di-p-tolyl-[1,2,4]triazine-3-thiol
CID 2382930
(2E)-2-[1-(biphenyl-4-yl)ethylidene]hydrazinecarbothioamide
CID 7224671
[2-Phenylacetophenone]thiosemicarbazone
CID 52945875
1,3-Diphenylacetone thiosemicarbazone
CID 5001827
[(E)-1-phenylhexylideneamino]thiourea
CID 6384642
[(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
CID 11392688
(1e,2e)-3-(Phenyl)-1-phenylprop-2-en-1-one thiosemicarbazone
CID 14699873

Frequently Asked Questions

What is the IUPAC name of [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane?
The IUPAC name of [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane (CID 161221601) is [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane.
What is the SMILES notation for [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane?
The canonical SMILES for [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane is CC.CC.Cc1cc(C(=NNC(N)=S)c2ccccc2)cc(C(=NNC(N)=S)c2ccccc2)c1.
What is the InChIKey of [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane?
The InChIKey is UXOVTASIBRJNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6S2.2C2H6/c1-15-12-18(20(26-28-22(24)30)16-8-4-2-5-9-16)14-19(13-15)21(27-29-23(25)31)17-10-6-3-7-11-17;2*1-2/h2-14H,1H3,(H3,24,28,30)(H3,25,29,31);2*1-2H3.
What are the key properties of [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane?
[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane has a molecular weight of 506.75 g/mol, XLogP of 5.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane is sourced from PubChem (CID 161221601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).