3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea

C14H21N3OS — CID 83116492

IUPAC3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC1CSCc2ccccc21
InChIInChI=1S/C14H21N3OS/c1-17(2)14(18)16-8-7-15-13-10-19-9-11-5-3-4-6-12(11)13/h3-6,13,15H,7-10H2,1-2H3,(H,16,18)
InChIKeyRRVJWSVTAWYQPB-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.84
Rot. Bonds4

About 3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea

3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea (PubChem CID 83116492) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
PubChem CID83116492
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC1CSCc2ccccc21
InChIInChI=1S/C14H21N3OS/c1-17(2)14(18)16-8-7-15-13-10-19-9-11-5-3-4-6-12(11)13/h3-6,13,15H,7-10H2,1-2H3,(H,16,18)
InChIKeyRRVJWSVTAWYQPB-UHFFFAOYSA-N
XLogP1.84
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate
CID 103780632
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide
CID 60926520
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide
CID 61022207
tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate
CID 103781269
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767838
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
CID 102676185
N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
CID 60894193
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide
CID 103917224
N'-cyclopropyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)-N'-ethylethane-1,2-diamine
CID 103780499
N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43767150
N-(3,4-dihydro-1H-isothiochromen-4-yl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43758956

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea (CID 83116492) is 3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNC1CSCc2ccccc21.
What is the InChIKey of 3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea?
The InChIKey is RRVJWSVTAWYQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-17(2)14(18)16-8-7-15-13-10-19-9-11-5-3-4-6-12(11)13/h3-6,13,15H,7-10H2,1-2H3,(H,16,18).
What are the key properties of 3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea?
3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea has a molecular weight of 279.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83116492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).