3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide

C15H21ClN2OS — CID 115709094

IUPAC3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H21ClN2OS/c1-10(2)18-15(19)5-7-17-13-6-8-20-14-4-3-11(16)9-12(13)14/h3-4,9-10,13,17H,5-8H2,1-2H3,(H,18,19)
InChIKeyFTYFTIYIQDUYMC-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.38
Rot. Bonds5

About 3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide

3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide (PubChem CID 115709094) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
PubChem CID115709094
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H21ClN2OS/c1-10(2)18-15(19)5-7-17-13-6-8-20-14-4-3-11(16)9-12(13)14/h3-4,9-10,13,17H,5-8H2,1-2H3,(H,18,19)
InChIKeyFTYFTIYIQDUYMC-UHFFFAOYSA-N
XLogP3.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanamide
CID 43232911
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N,N-diethylpropanamide
CID 60925842
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
CID 83111726
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43771391
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487
4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide
CID 97079525
4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methylbutan-1-ol
CID 66091972
6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115896272
2-(butan-2-ylamino)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 60853386

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide (CID 115709094) is 3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide?
The InChIKey is FTYFTIYIQDUYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-10(2)18-15(19)5-7-17-13-6-8-20-14-4-3-11(16)9-12(13)14/h3-4,9-10,13,17H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide?
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide has a molecular weight of 312.87 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 115709094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).