1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea

C20H28N8S — CID 7192848

IUPAC1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea
SMILESCc1ccc(NC(=S)NNc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1C
InChIInChI=1S/C20H28N8S/c1-14-7-8-16(13-15(14)2)21-20(29)26-25-17-22-18(27-9-3-4-10-27)24-19(23-17)28-11-5-6-12-28/h7-8,13H,3-6,9-12H2,1-2H3,(H2,21,26,29)(H,22,23,24,25)
InChIKeyUCARNYPOCVISJV-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.00
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea

1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea (PubChem CID 7192848) has the molecular formula C20H28N8S and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea
PubChem CID7192848
Molecular FormulaC20H28N8S
Molecular Weight412.57 g/mol
Exact Mass412.22
IUPAC Name1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea
SMILESCc1ccc(NC(=S)NNc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1C
InChIInChI=1S/C20H28N8S/c1-14-7-8-16(13-15(14)2)21-20(29)26-25-17-22-18(27-9-3-4-10-27)24-19(23-17)28-11-5-6-12-28/h7-8,13H,3-6,9-12H2,1-2H3,(H2,21,26,29)(H,22,23,24,25)
InChIKeyUCARNYPOCVISJV-UHFFFAOYSA-N
XLogP3.00
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_G(5)', '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

1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea
CID 124555504
1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
CID 18580125
1-(3,4-dimethylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 122356497
1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298482
N-(3,4-dimethylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959344
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea
CID 8655396
N-[4-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]acetamide
CID 7192885
N-(3,4-dimethylphenyl)-6-pyrrolidin-1-ylpyridine-2-carboxamide
CID 84573565
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561944
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea (CID 7192848) is 1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea is Cc1ccc(NC(=S)NNc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea?
The InChIKey is UCARNYPOCVISJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8S/c1-14-7-8-16(13-15(14)2)21-20(29)26-25-17-22-18(27-9-3-4-10-27)24-19(23-17)28-11-5-6-12-28/h7-8,13H,3-6,9-12H2,1-2H3,(H2,21,26,29)(H,22,23,24,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea?
1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea has a molecular weight of 412.57 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea is sourced from PubChem (CID 7192848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).