N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine

C18H15N5S3 — CID 55377974

IUPACN-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2csc3ncnc(Sc4nnc(NC5CC5)s4)c23)cc1
InChIInChI=1S/C18H15N5S3/c1-10-2-4-11(5-3-10)13-8-24-15-14(13)16(20-9-19-15)25-18-23-22-17(26-18)21-12-6-7-12/h2-5,8-9,12H,6-7H2,1H3,(H,21,22)
InChIKeyKCPIHVNNQBDDFQ-UHFFFAOYSA-N
MW397.55 g/mol
LogP5.24
Rot. Bonds5

About N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine

N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 55377974) has the molecular formula C18H15N5S3 and a molecular weight of 397.55 g/mol. Its IUPAC name is N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID55377974
Molecular FormulaC18H15N5S3
Molecular Weight397.55 g/mol
Exact Mass397.05
IUPAC NameN-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2csc3ncnc(Sc4nnc(NC5CC5)s4)c23)cc1
InChIInChI=1S/C18H15N5S3/c1-10-2-4-11(5-3-10)13-8-24-15-14(13)16(20-9-19-15)25-18-23-22-17(26-18)21-12-6-7-12/h2-5,8-9,12H,6-7H2,1H3,(H,21,22)
InChIKeyKCPIHVNNQBDDFQ-UHFFFAOYSA-N
XLogP5.24
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 55377974) is N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine is Cc1ccc(-c2csc3ncnc(Sc4nnc(NC5CC5)s4)c23)cc1.
What is the InChIKey of N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is KCPIHVNNQBDDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5S3/c1-10-2-4-11(5-3-10)13-8-24-15-14(13)16(20-9-19-15)25-18-23-22-17(26-18)21-12-6-7-12/h2-5,8-9,12H,6-7H2,1H3,(H,21,22).
What are the key properties of N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 397.55 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55377974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).