1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea

C30H37ClF3N9S2 — CID 25116183

IUPAC1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
SMILESCN(CCNC(=S)Nc1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C30H37ClF3N9S2/c1-41(16-10-35-25-19-26(42-12-2-3-13-42)40-28(39-25)43-14-4-5-15-43)17-11-36-29(44)38-22-6-8-23(9-7-22)45-27-24(31)18-21(20-37-27)30(32,33)34/h6-9,18-20H,2-5,10-17H2,1H3,(H,35,39,40)(H2,36,38,44)
InChIKeyFQRVOHPEJHFFGP-UHFFFAOYSA-N
MW680.27 g/mol
LogP6.23
Rot. Bonds12

About 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea

1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea (PubChem CID 25116183) has the molecular formula C30H37ClF3N9S2 and a molecular weight of 680.27 g/mol. Its IUPAC name is 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea.

Molecular Properties

Compound Name1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
PubChem CID25116183
Molecular FormulaC30H37ClF3N9S2
Molecular Weight680.27 g/mol
Exact Mass679.23
IUPAC Name1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
SMILESCN(CCNC(=S)Nc1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C30H37ClF3N9S2/c1-41(16-10-35-25-19-26(42-12-2-3-13-42)40-28(39-25)43-14-4-5-15-43)17-11-36-29(44)38-22-6-8-23(9-7-22)45-27-24(31)18-21(20-37-27)30(32,33)34/h6-9,18-20H,2-5,10-17H2,1H3,(H,35,39,40)(H2,36,38,44)
InChIKeyFQRVOHPEJHFFGP-UHFFFAOYSA-N
XLogP6.23
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.27
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?
The IUPAC name of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea (CID 25116183) is 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea.
What is the SMILES notation for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?
The canonical SMILES for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea is CN(CCNC(=S)Nc1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1.
What is the InChIKey of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?
The InChIKey is FQRVOHPEJHFFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N9S2/c1-41(16-10-35-25-19-26(42-12-2-3-13-42)40-28(39-25)43-14-4-5-15-43)17-11-36-29(44)38-22-6-8-23(9-7-22)45-27-24(31)18-21(20-37-27)30(32,33)34/h6-9,18-20H,2-5,10-17H2,1H3,(H,35,39,40)(H2,36,38,44).
What are the key properties of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea has a molecular weight of 680.27 g/mol, XLogP of 6.23, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea is sourced from PubChem (CID 25116183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).