[(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea

C17H26N6OS — CID 175603264

IUPAC[(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea
SMILESCOc1ccc2c(c1)/C(=N/NC(N)=S)CN2CCN1CCN(C)CC1
InChIInChI=1S/C17H26N6OS/c1-21-5-7-22(8-6-21)9-10-23-12-15(19-20-17(18)25)14-11-13(24-2)3-4-16(14)23/h3-4,11H,5-10,12H2,1-2H3,(H3,18,20,25)/b19-15+
InChIKeyTUEILEQHJLLLMW-XDJHFCHBSA-N
MW362.50 g/mol
LogP0.30
Rot. Bonds5

About [(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea

[(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea (PubChem CID 175603264) has the molecular formula C17H26N6OS and a molecular weight of 362.50 g/mol. Its IUPAC name is [(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea
PubChem CID175603264
Molecular FormulaC17H26N6OS
Molecular Weight362.50 g/mol
Exact Mass362.19
IUPAC Name[(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea
SMILESCOc1ccc2c(c1)/C(=N/NC(N)=S)CN2CCN1CCN(C)CC1
InChIInChI=1S/C17H26N6OS/c1-21-5-7-22(8-6-21)9-10-23-12-15(19-20-17(18)25)14-11-13(24-2)3-4-16(14)23/h3-4,11H,5-10,12H2,1-2H3,(H3,18,20,25)/b19-15+
InChIKeyTUEILEQHJLLLMW-XDJHFCHBSA-N
XLogP0.30
TPSA69.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea
CID 71602930
1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111071042
1-(2,5-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111091666
[5-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methanamine
CID 82889010
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
1-[4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 82886096
1-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110927209
1-(4-methoxy-2-methylphenyl)-4-methylpiperazine
CID 21363831
1-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpiperazine
CID 170862265
4-[2-(8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine
CID 82250940
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 81306691
2-(carbamothioylhydrazinylidene)-6-methoxychromene-3-carboxamide
CID 4133031

Frequently Asked Questions

What is the IUPAC name of [(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea (CID 175603264) is [(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea is COc1ccc2c(c1)/C(=N/NC(N)=S)CN2CCN1CCN(C)CC1.
What is the InChIKey of [(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea?
The InChIKey is TUEILEQHJLLLMW-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H26N6OS/c1-21-5-7-22(8-6-21)9-10-23-12-15(19-20-17(18)25)14-11-13(24-2)3-4-16(14)23/h3-4,11H,5-10,12H2,1-2H3,(H3,18,20,25)/b19-15+.
What are the key properties of [(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea?
[(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea has a molecular weight of 362.50 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-indol-3-ylidene]amino]thiourea is sourced from PubChem (CID 175603264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).