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

C12H16ClN3OS — CID 83111726

IUPAC2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
SMILESNC(=O)NCCNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C12H16ClN3OS/c13-8-1-2-11-9(7-8)10(3-6-18-11)15-4-5-16-12(14)17/h1-2,7,10,15H,3-6H2,(H3,14,16,17)
InChIKeyYJMOXSPLZOSBMH-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.13
Rot. Bonds4

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

2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea (PubChem CID 83111726) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
PubChem CID83111726
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
SMILESNC(=O)NCCNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C12H16ClN3OS/c13-8-1-2-11-9(7-8)10(3-6-18-11)15-4-5-16-12(14)17/h1-2,7,10,15H,3-6H2,(H3,14,16,17)
InChIKeyYJMOXSPLZOSBMH-UHFFFAOYSA-N
XLogP2.13
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.13
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
4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide
CID 97079525
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
3-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2,2-dimethylpropanamide
CID 99821535
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115709094
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N,N-diethylpropanamide
CID 60925842
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 106008850
6-chloro-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232508
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 106335886
3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 103781944
1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103958

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea (CID 83111726) is 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea is NC(=O)NCCNC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea?
The InChIKey is YJMOXSPLZOSBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c13-8-1-2-11-9(7-8)10(3-6-18-11)15-4-5-16-12(14)17/h1-2,7,10,15H,3-6H2,(H3,14,16,17).
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea?
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea has a molecular weight of 285.80 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea is sourced from PubChem (CID 83111726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).