N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide

C21H24N8O2S2 — CID 59020601

IUPACN-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide
SMILESCOc1cc2[nH]c3ncnc(Nc4ncc(NC(=S)N5CCN(C)CC5)s4)c3c2cc1OC
InChIInChI=1S/C21H24N8O2S2/c1-28-4-6-29(7-5-28)21(32)26-16-10-22-20(33-16)27-19-17-12-8-14(30-2)15(31-3)9-13(12)25-18(17)23-11-24-19/h8-11H,4-7H2,1-3H3,(H,26,32)(H2,22,23,24,25,27)
InChIKeyLDMSZRWIFLEWLY-UHFFFAOYSA-N
MW484.61 g/mol
LogP3.27
Rot. Bonds5

About N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide

N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide (PubChem CID 59020601) has the molecular formula C21H24N8O2S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide
PubChem CID59020601
Molecular FormulaC21H24N8O2S2
Molecular Weight484.61 g/mol
Exact Mass484.15
IUPAC NameN-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide
SMILESCOc1cc2[nH]c3ncnc(Nc4ncc(NC(=S)N5CCN(C)CC5)s4)c3c2cc1OC
InChIInChI=1S/C21H24N8O2S2/c1-28-4-6-29(7-5-28)21(32)26-16-10-22-20(33-16)27-19-17-12-8-14(30-2)15(31-3)9-13(12)25-18(17)23-11-24-19/h8-11H,4-7H2,1-3H3,(H,26,32)(H2,22,23,24,25,27)
InChIKeyLDMSZRWIFLEWLY-UHFFFAOYSA-N
XLogP3.27
TPSA103.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide (CID 59020601) is N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide is COc1cc2[nH]c3ncnc(Nc4ncc(NC(=S)N5CCN(C)CC5)s4)c3c2cc1OC.
What is the InChIKey of N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide?
The InChIKey is LDMSZRWIFLEWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S2/c1-28-4-6-29(7-5-28)21(32)26-16-10-22-20(33-16)27-19-17-12-8-14(30-2)15(31-3)9-13(12)25-18(17)23-11-24-19/h8-11H,4-7H2,1-3H3,(H,26,32)(H2,22,23,24,25,27).
What are the key properties of N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide?
N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide has a molecular weight of 484.61 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 59020601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).