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

C23H22N6S2 — CID 161221602

IUPAC[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea
SMILESCc1cc(C(=NNC(N)=S)c2ccccc2)cc(C(=NNC(N)=S)c2ccccc2)c1
InChIInChI=1S/C23H22N6S2/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/h2-14H,1H3,(H3,24,28,30)(H3,25,29,31)
InChIKeyURDCNIPYSFDGEP-UHFFFAOYSA-N
MW446.61 g/mol
LogP3.17
Rot. Bonds6

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

[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea (PubChem CID 161221602) has the molecular formula C23H22N6S2 and a molecular weight of 446.61 g/mol. Its IUPAC name is [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Name[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea
PubChem CID161221602
Molecular FormulaC23H22N6S2
Molecular Weight446.61 g/mol
Exact Mass446.13
IUPAC Name[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea
SMILESCc1cc(C(=NNC(N)=S)c2ccccc2)cc(C(=NNC(N)=S)c2ccccc2)c1
InChIInChI=1S/C23H22N6S2/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/h2-14H,1H3,(H3,24,28,30)(H3,25,29,31)
InChIKeyURDCNIPYSFDGEP-UHFFFAOYSA-N
XLogP3.17
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.17
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

CID 3001308
CID 3001308
CID 700795
CID 700795
CID 15722900
CID 15722900
CID 5387783
CID 5387783
CID 44449925
CID 44449925
CID 2382930
CID 2382930
CID 7224671
CID 7224671
CID 9576156
CID 9576156
CID 46232386
CID 46232386
CID 52945875
CID 52945875
CID 5001827
CID 5001827
CID 5464929
CID 5464929

Frequently Asked Questions

What is the IUPAC name of [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea?
The IUPAC name of [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea (CID 161221602) is [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea.
What is the SMILES notation for [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea?
The canonical SMILES for [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea is 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?
The InChIKey is URDCNIPYSFDGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6S2/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/h2-14H,1H3,(H3,24,28,30)(H3,25,29,31).
What are the key properties of [[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea?
[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea has a molecular weight of 446.61 g/mol, XLogP of 3.17, 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 is sourced from PubChem (CID 161221602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).