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

C17H20ClN7O2S2 — CID 51042591

IUPAC[[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea
SMILESCC1=C(C(=O)NNC(N)=S)C(c2ccc(Cl)cc2)C(C(=O)NNC(N)=S)=C(C)N1
InChIInChI=1S/C17H20ClN7O2S2/c1-7-11(14(26)22-24-16(19)28)13(9-3-5-10(18)6-4-9)12(8(2)21-7)15(27)23-25-17(20)29/h3-6,13,21H,1-2H3,(H,22,26)(H,23,27)(H3,19,24,28)(H3,20,25,29)
InChIKeyYZCWIIGIIVZTJG-UHFFFAOYSA-N
MW453.98 g/mol
LogP0.30
Rot. Bonds3

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

[[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea (PubChem CID 51042591) has the molecular formula C17H20ClN7O2S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is [[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name[[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea
PubChem CID51042591
Molecular FormulaC17H20ClN7O2S2
Molecular Weight453.98 g/mol
Exact Mass453.08
IUPAC Name[[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea
SMILESCC1=C(C(=O)NNC(N)=S)C(c2ccc(Cl)cc2)C(C(=O)NNC(N)=S)=C(C)N1
InChIInChI=1S/C17H20ClN7O2S2/c1-7-11(14(26)22-24-16(19)28)13(9-3-5-10(18)6-4-9)12(8(2)21-7)15(27)23-25-17(20)29/h3-6,13,21H,1-2H3,(H,22,26)(H,23,27)(H3,19,24,28)(H3,20,25,29)
InChIKeyYZCWIIGIIVZTJG-UHFFFAOYSA-N
XLogP0.30
TPSA146.33 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.98
LogP ≤ 50.30
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]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
The IUPAC name of [[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea (CID 51042591) is [[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea.
What is the SMILES notation for [[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
The canonical SMILES for [[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea is CC1=C(C(=O)NNC(N)=S)C(c2ccc(Cl)cc2)C(C(=O)NNC(N)=S)=C(C)N1.
What is the InChIKey of [[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
The InChIKey is YZCWIIGIIVZTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7O2S2/c1-7-11(14(26)22-24-16(19)28)13(9-3-5-10(18)6-4-9)12(8(2)21-7)15(27)23-25-17(20)29/h3-6,13,21H,1-2H3,(H,22,26)(H,23,27)(H3,19,24,28)(H3,20,25,29).
What are the key properties of [[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
[[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea has a molecular weight of 453.98 g/mol, XLogP of 0.30, 3 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[(carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 51042591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).