[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea

C22H20N6S2 — CID 123495137

IUPAC[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc(C(=NNC(N)=S)c2ccccc2)cc1
InChIInChI=1S/C22H20N6S2/c23-21(29)27-25-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(26-28-22(24)30)16-9-5-2-6-10-16/h1-14H,(H3,23,27,29)(H3,24,28,30)
InChIKeyFYMGJRJMKVSNBE-UHFFFAOYSA-N
MW432.58 g/mol
LogP2.86
Rot. Bonds6

About [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea

[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea (PubChem CID 123495137) has the molecular formula C22H20N6S2 and a molecular weight of 432.58 g/mol. Its IUPAC name is [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Name[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
PubChem CID123495137
Molecular FormulaC22H20N6S2
Molecular Weight432.58 g/mol
Exact Mass432.12
IUPAC Name[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc(C(=NNC(N)=S)c2ccccc2)cc1
InChIInChI=1S/C22H20N6S2/c23-21(29)27-25-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(26-28-22(24)30)16-9-5-2-6-10-16/h1-14H,(H3,23,27,29)(H3,24,28,30)
InChIKeyFYMGJRJMKVSNBE-UHFFFAOYSA-N
XLogP2.86
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea?
The IUPAC name of [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea (CID 123495137) is [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea.
What is the SMILES notation for [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea?
The canonical SMILES for [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea is NC(=S)NN=C(c1ccccc1)c1ccc(C(=NNC(N)=S)c2ccccc2)cc1.
What is the InChIKey of [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea?
The InChIKey is FYMGJRJMKVSNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6S2/c23-21(29)27-25-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(26-28-22(24)30)16-9-5-2-6-10-16/h1-14H,(H3,23,27,29)(H3,24,28,30).
What are the key properties of [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea?
[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea has a molecular weight of 432.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea is sourced from PubChem (CID 123495137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).