[[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea

C17H21N7O2S2 — CID 51042379

IUPAC[[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea
SMILESCC1=C(C(=O)NNC(N)=S)C(c2ccccc2)C(C(=O)NNC(N)=S)=C(C)N1
InChIInChI=1S/C17H21N7O2S2/c1-8-11(14(25)21-23-16(18)27)13(10-6-4-3-5-7-10)12(9(2)20-8)15(26)22-24-17(19)28/h3-7,13,20H,1-2H3,(H,21,25)(H,22,26)(H3,18,23,27)(H3,19,24,28)
InChIKeyHZLKJUOCNGZYCG-UHFFFAOYSA-N
MW419.54 g/mol
LogP-0.35
Rot. Bonds3

About [[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea

[[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea (PubChem CID 51042379) has the molecular formula C17H21N7O2S2 and a molecular weight of 419.54 g/mol. Its IUPAC name is [[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name[[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea
PubChem CID51042379
Molecular FormulaC17H21N7O2S2
Molecular Weight419.54 g/mol
Exact Mass419.12
IUPAC Name[[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea
SMILESCC1=C(C(=O)NNC(N)=S)C(c2ccccc2)C(C(=O)NNC(N)=S)=C(C)N1
InChIInChI=1S/C17H21N7O2S2/c1-8-11(14(25)21-23-16(18)27)13(10-6-4-3-5-7-10)12(9(2)20-8)15(26)22-24-17(19)28/h3-7,13,20H,1-2H3,(H,21,25)(H,22,26)(H3,18,23,27)(H3,19,24,28)
InChIKeyHZLKJUOCNGZYCG-UHFFFAOYSA-N
XLogP-0.35
TPSA146.33 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 5-0.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
The IUPAC name of [[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea (CID 51042379) is [[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea.
What is the SMILES notation for [[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
The canonical SMILES for [[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea is CC1=C(C(=O)NNC(N)=S)C(c2ccccc2)C(C(=O)NNC(N)=S)=C(C)N1.
What is the InChIKey of [[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
The InChIKey is HZLKJUOCNGZYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S2/c1-8-11(14(25)21-23-16(18)27)13(10-6-4-3-5-7-10)12(9(2)20-8)15(26)22-24-17(19)28/h3-7,13,20H,1-2H3,(H,21,25)(H,22,26)(H3,18,23,27)(H3,19,24,28).
What are the key properties of [[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
[[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea has a molecular weight of 419.54 g/mol, XLogP of -0.35, 3 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[(carbamothioylamino)carbamoyl]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 51042379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).