N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine

C20H23FN4S — CID 11646402

IUPACN-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine
SMILESFc1cccc(CNCCCNc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C20H23FN4S/c21-15-6-3-5-14(11-15)12-22-9-4-10-23-19-18-16-7-1-2-8-17(16)26-20(18)25-13-24-19/h3,5-6,11,13,22H,1-2,4,7-10,12H2,(H,23,24,25)
InChIKeyZHBXTWBKFFSOGR-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.30
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine

N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine (PubChem CID 11646402) has the molecular formula C20H23FN4S and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine
PubChem CID11646402
Molecular FormulaC20H23FN4S
Molecular Weight370.50 g/mol
Exact Mass370.16
IUPAC NameN-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine
SMILESFc1cccc(CNCCCNc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C20H23FN4S/c21-15-6-3-5-14(11-15)12-22-9-4-10-23-19-18-16-7-1-2-8-17(16)26-20(18)25-13-24-19/h3,5-6,11,13,22H,1-2,4,7-10,12H2,(H,23,24,25)
InChIKeyZHBXTWBKFFSOGR-UHFFFAOYSA-N
XLogP4.30
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2125540
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 133453450
4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9279445
N',N'-dimethyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine;hydrochloride
CID 52997951
N-[2-[4-(methylamino)phenyl]ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 143887499
N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911634
N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 30901517
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide
CID 3197583
N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133449388
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7997122

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine (CID 11646402) is N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine is Fc1cccc(CNCCCNc2ncnc3sc4c(c23)CCCC4)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is ZHBXTWBKFFSOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4S/c21-15-6-3-5-14(11-15)12-22-9-4-10-23-19-18-16-7-1-2-8-17(16)26-20(18)25-13-24-19/h3,5-6,11,13,22H,1-2,4,7-10,12H2,(H,23,24,25).
What are the key properties of N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine?
N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 370.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 11646402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).