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

C18H24N8S — CID 124555504

IUPAC1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea
SMILESS=C(NNc1nc(N2CCCC2)nc(N2CCCC2)n1)Nc1ccccc1
InChIInChI=1S/C18H24N8S/c27-18(19-14-8-2-1-3-9-14)24-23-15-20-16(25-10-4-5-11-25)22-17(21-15)26-12-6-7-13-26/h1-3,8-9H,4-7,10-13H2,(H2,19,24,27)(H,20,21,22,23)
InChIKeyTXFOWIPQVJNYQO-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.39
Rot. Bonds5

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

1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea (PubChem CID 124555504) has the molecular formula C18H24N8S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea
PubChem CID124555504
Molecular FormulaC18H24N8S
Molecular Weight384.51 g/mol
Exact Mass384.18
IUPAC Name1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea
SMILESS=C(NNc1nc(N2CCCC2)nc(N2CCCC2)n1)Nc1ccccc1
InChIInChI=1S/C18H24N8S/c27-18(19-14-8-2-1-3-9-14)24-23-15-20-16(25-10-4-5-11-25)22-17(21-15)26-12-6-7-13-26/h1-3,8-9H,4-7,10-13H2,(H2,19,24,27)(H,20,21,22,23)
InChIKeyTXFOWIPQVJNYQO-UHFFFAOYSA-N
XLogP2.39
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.39
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-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea
CID 7192848
1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
CID 18580125
1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
CID 16823466
N'-(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)pyridine-4-carbohydrazide
CID 46854707
N-[4-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]acetamide
CID 7192885
1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-2-pyridin-2-ylhydrazine
CID 58865864
1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
2-anilino-N'-[4-[2-(2-anilinoacetyl)hydrazinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]acetohydrazide
CID 20994518
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-(methylamino)-3-phenylthiourea
CID 13456646
N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6160374

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea (CID 124555504) is 1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea is S=C(NNc1nc(N2CCCC2)nc(N2CCCC2)n1)Nc1ccccc1.
What is the InChIKey of 1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea?
The InChIKey is TXFOWIPQVJNYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8S/c27-18(19-14-8-2-1-3-9-14)24-23-15-20-16(25-10-4-5-11-25)22-17(21-15)26-12-6-7-13-26/h1-3,8-9H,4-7,10-13H2,(H2,19,24,27)(H,20,21,22,23).
What are the key properties of 1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea?
1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea has a molecular weight of 384.51 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea is sourced from PubChem (CID 124555504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).