4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide

C14H18ClN3O2S — CID 97079525

IUPAC4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide
SMILESNC(=O)CCCNC(=O)N[C@@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H18ClN3O2S/c15-9-3-4-12-10(8-9)11(5-7-21-12)18-14(20)17-6-1-2-13(16)19/h3-4,8,11H,1-2,5-7H2,(H2,16,19)(H2,17,18,20)/t11-/m1/s1
InChIKeyDCUPMUQGFARMQL-LLVKDONJSA-N
MW327.84 g/mol
LogP2.44
Rot. Bonds5

About 4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide

4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide (PubChem CID 97079525) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide.

Molecular Properties

Compound Name4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide
PubChem CID97079525
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide
SMILESNC(=O)CCCNC(=O)N[C@@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H18ClN3O2S/c15-9-3-4-12-10(8-9)11(5-7-21-12)18-14(20)17-6-1-2-13(16)19/h3-4,8,11H,1-2,5-7H2,(H2,16,19)(H2,17,18,20)/t11-/m1/s1
InChIKeyDCUPMUQGFARMQL-LLVKDONJSA-N
XLogP2.44
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanamide
CID 43232911
1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103958
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
CID 83111726
6-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
CID 43709288
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115709094
3-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2,2-dimethylpropanamide
CID 99821535
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N,N-diethylpropanamide
CID 60925842
4-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)cyclohexane-1-carboxamide
CID 60850857
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide?
The IUPAC name of 4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide (CID 97079525) is 4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide.
What is the SMILES notation for 4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide?
The canonical SMILES for 4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide is NC(=O)CCCNC(=O)N[C@@H]1CCSc2ccc(Cl)cc21.
What is the InChIKey of 4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide?
The InChIKey is DCUPMUQGFARMQL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c15-9-3-4-12-10(8-9)11(5-7-21-12)18-14(20)17-6-1-2-13(16)19/h3-4,8,11H,1-2,5-7H2,(H2,16,19)(H2,17,18,20)/t11-/m1/s1.
What are the key properties of 4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide?
4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide has a molecular weight of 327.84 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide is sourced from PubChem (CID 97079525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).