1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea

C21H18N4S2 — CID 18451373

IUPAC1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIInChI=1S/C21H18N4S2/c1-13-3-2-4-16(11-13)25-21(26)24-15-7-5-14(6-8-15)17-12-27-18-9-10-23-20(22)19(17)18/h2-12H,1H3,(H2,22,23)(H2,24,25,26)
InChIKeyDXMWFFVBWKNCPQ-UHFFFAOYSA-N
MW390.54 g/mol
LogP5.66
Rot. Bonds3

About 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea

1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea (PubChem CID 18451373) has the molecular formula C21H18N4S2 and a molecular weight of 390.54 g/mol. Its IUPAC name is 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea
PubChem CID18451373
Molecular FormulaC21H18N4S2
Molecular Weight390.54 g/mol
Exact Mass390.10
IUPAC Name1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIInChI=1S/C21H18N4S2/c1-13-3-2-4-16(11-13)25-21(26)24-15-7-5-14(6-8-15)17-12-27-18-9-10-23-20(22)19(17)18/h2-12H,1H3,(H2,22,23)(H2,24,25,26)
InChIKeyDXMWFFVBWKNCPQ-UHFFFAOYSA-N
XLogP5.66
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.54
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea (CID 18451373) is 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea?
The InChIKey is DXMWFFVBWKNCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4S2/c1-13-3-2-4-16(11-13)25-21(26)24-15-7-5-14(6-8-15)17-12-27-18-9-10-23-20(22)19(17)18/h2-12H,1H3,(H2,22,23)(H2,24,25,26).
What are the key properties of 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea?
1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea has a molecular weight of 390.54 g/mol, XLogP of 5.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 18451373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).