7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide

C15H15N3S3 — CID 126635029

IUPAC7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide
SMILESCCN(Sc1cccs1)c1cccc2cc(C(N)=S)[nH]c12
InChIInChI=1S/C15H15N3S3/c1-2-18(21-13-7-4-8-20-13)12-6-3-5-10-9-11(15(16)19)17-14(10)12/h3-9,17H,2H2,1H3,(H2,16,19)
InChIKeyHRBSTGUAJPINLQ-UHFFFAOYSA-N
MW333.51 g/mol
LogP4.40
Rot. Bonds5

About 7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide

7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide (PubChem CID 126635029) has the molecular formula C15H15N3S3 and a molecular weight of 333.51 g/mol. Its IUPAC name is 7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide.

Molecular Properties

Compound Name7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide
PubChem CID126635029
Molecular FormulaC15H15N3S3
Molecular Weight333.51 g/mol
Exact Mass333.04
IUPAC Name7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide
SMILESCCN(Sc1cccs1)c1cccc2cc(C(N)=S)[nH]c12
InChIInChI=1S/C15H15N3S3/c1-2-18(21-13-7-4-8-20-13)12-6-3-5-10-9-11(15(16)19)17-14(10)12/h3-9,17H,2H2,1H3,(H2,16,19)
InChIKeyHRBSTGUAJPINLQ-UHFFFAOYSA-N
XLogP4.40
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
CID 126634824
7-[propan-2-yl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
CID 57475958
[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methanol
CID 126635131
2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
CID 126635053
7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carboxylic acid
CID 126635122
7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide
CID 143310740
N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
CID 143660888
N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
CID 126635143
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 67486810
N-hydroxysulfanyl-2-(5-propyl-1,3-thiazol-2-yl)-N-thiophen-2-yl-1H-indol-7-amine
CID 143310720
ethyl 7-[methyl-(1-methylimidazol-2-yl)sulfonylamino]-1H-indole-2-carboxylate
CID 59135753

Frequently Asked Questions

What is the IUPAC name of 7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide?
The IUPAC name of 7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide (CID 126635029) is 7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide.
What is the SMILES notation for 7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide?
The canonical SMILES for 7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide is CCN(Sc1cccs1)c1cccc2cc(C(N)=S)[nH]c12.
What is the InChIKey of 7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide?
The InChIKey is HRBSTGUAJPINLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S3/c1-2-18(21-13-7-4-8-20-13)12-6-3-5-10-9-11(15(16)19)17-14(10)12/h3-9,17H,2H2,1H3,(H2,16,19).
What are the key properties of 7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide?
7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide has a molecular weight of 333.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide is sourced from PubChem (CID 126635029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).