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

C17H21N7O3S2 — CID 51042592

IUPAC[[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea
SMILESCC1=C(C(=O)NNC(N)=S)C(c2ccc(O)cc2)C(C(=O)NNC(N)=S)=C(C)N1
InChIInChI=1S/C17H21N7O3S2/c1-7-11(14(26)21-23-16(18)28)13(9-3-5-10(25)6-4-9)12(8(2)20-7)15(27)22-24-17(19)29/h3-6,13,20,25H,1-2H3,(H,21,26)(H,22,27)(H3,18,23,28)(H3,19,24,29)
InChIKeyGFMYLJJYOPQVNR-UHFFFAOYSA-N
MW435.54 g/mol
LogP-0.64
Rot. Bonds3

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

[[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea (PubChem CID 51042592) has the molecular formula C17H21N7O3S2 and a molecular weight of 435.54 g/mol. Its IUPAC name is [[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name[[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea
PubChem CID51042592
Molecular FormulaC17H21N7O3S2
Molecular Weight435.54 g/mol
Exact Mass435.11
IUPAC Name[[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea
SMILESCC1=C(C(=O)NNC(N)=S)C(c2ccc(O)cc2)C(C(=O)NNC(N)=S)=C(C)N1
InChIInChI=1S/C17H21N7O3S2/c1-7-11(14(26)21-23-16(18)28)13(9-3-5-10(25)6-4-9)12(8(2)20-7)15(27)22-24-17(19)29/h3-6,13,20,25H,1-2H3,(H,21,26)(H,22,27)(H3,18,23,28)(H3,19,24,29)
InChIKeyGFMYLJJYOPQVNR-UHFFFAOYSA-N
XLogP-0.64
TPSA166.56 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 5-0.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
The IUPAC name of [[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea (CID 51042592) is [[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea.
What is the SMILES notation for [[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
The canonical SMILES for [[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea is CC1=C(C(=O)NNC(N)=S)C(c2ccc(O)cc2)C(C(=O)NNC(N)=S)=C(C)N1.
What is the InChIKey of [[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
The InChIKey is GFMYLJJYOPQVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3S2/c1-7-11(14(26)21-23-16(18)28)13(9-3-5-10(25)6-4-9)12(8(2)20-7)15(27)22-24-17(19)29/h3-6,13,20,25H,1-2H3,(H,21,26)(H,22,27)(H3,18,23,28)(H3,19,24,29).
What are the key properties of [[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea?
[[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea has a molecular weight of 435.54 g/mol, XLogP of -0.64, 3 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[(carbamothioylamino)carbamoyl]-4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 51042592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).