3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine

C14H13F2N3S2 — CID 177318923

IUPAC3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine
SMILESCc1ncc(SNc2ccc(C)c3c(C(F)F)c[nH]c23)s1
InChIInChI=1S/C14H13F2N3S2/c1-7-3-4-10(19-21-11-6-17-8(2)20-11)13-12(7)9(5-18-13)14(15)16/h3-6,14,18-19H,1-2H3
InChIKeyZTAGNPCUJWYCRO-UHFFFAOYSA-N
MW325.41 g/mol
LogP5.30
Rot. Bonds4

About 3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine

3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine (PubChem CID 177318923) has the molecular formula C14H13F2N3S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine
PubChem CID177318923
Molecular FormulaC14H13F2N3S2
Molecular Weight325.41 g/mol
Exact Mass325.05
IUPAC Name3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine
SMILESCc1ncc(SNc2ccc(C)c3c(C(F)F)c[nH]c23)s1
InChIInChI=1S/C14H13F2N3S2/c1-7-3-4-10(19-21-11-6-17-8(2)20-11)13-12(7)9(5-18-13)14(15)16/h3-6,14,18-19H,1-2H3
InChIKeyZTAGNPCUJWYCRO-UHFFFAOYSA-N
XLogP5.30
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine?
The IUPAC name of 3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine (CID 177318923) is 3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine.
What is the SMILES notation for 3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine?
The canonical SMILES for 3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine is Cc1ncc(SNc2ccc(C)c3c(C(F)F)c[nH]c23)s1.
What is the InChIKey of 3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine?
The InChIKey is ZTAGNPCUJWYCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3S2/c1-7-3-4-10(19-21-11-6-17-8(2)20-11)13-12(7)9(5-18-13)14(15)16/h3-6,14,18-19H,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine?
3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine has a molecular weight of 325.41 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]-1H-indol-7-amine is sourced from PubChem (CID 177318923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).