1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea

C16H18FN5OS — CID 94044556

IUPAC1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1cnccn1)N[C@H]1CCSc2ccc(F)cc21
InChIInChI=1S/C16H18FN5OS/c17-11-1-2-14-12(9-11)13(3-8-24-14)22-16(23)21-7-6-20-15-10-18-4-5-19-15/h1-2,4-5,9-10,13H,3,6-8H2,(H,19,20)(H2,21,22,23)/t13-/m0/s1
InChIKeyBUCFQAXBCCOSSR-ZDUSSCGKSA-N
MW347.42 g/mol
LogP2.56
Rot. Bonds5

About 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea

1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea (PubChem CID 94044556) has the molecular formula C16H18FN5OS and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea
PubChem CID94044556
Molecular FormulaC16H18FN5OS
Molecular Weight347.42 g/mol
Exact Mass347.12
IUPAC Name1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1cnccn1)N[C@H]1CCSc2ccc(F)cc21
InChIInChI=1S/C16H18FN5OS/c17-11-1-2-14-12(9-11)13(3-8-24-14)22-16(23)21-7-6-20-15-10-18-4-5-19-15/h1-2,4-5,9-10,13H,3,6-8H2,(H,19,20)(H2,21,22,23)/t13-/m0/s1
InChIKeyBUCFQAXBCCOSSR-ZDUSSCGKSA-N
XLogP2.56
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 94453338
1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 94039689
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 51077202
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111479302
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43703539
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-fluorophenoxy)acetamide
CID 51247442
5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazine-2-carboxamide
CID 103803294
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-hydroxyphenyl)acetamide
CID 78820326
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea?
The IUPAC name of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea (CID 94044556) is 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea.
What is the SMILES notation for 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea?
The canonical SMILES for 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea is O=C(NCCNc1cnccn1)N[C@H]1CCSc2ccc(F)cc21.
What is the InChIKey of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea?
The InChIKey is BUCFQAXBCCOSSR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18FN5OS/c17-11-1-2-14-12(9-11)13(3-8-24-14)22-16(23)21-7-6-20-15-10-18-4-5-19-15/h1-2,4-5,9-10,13H,3,6-8H2,(H,19,20)(H2,21,22,23)/t13-/m0/s1.
What are the key properties of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea?
1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea has a molecular weight of 347.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(pyrazin-2-ylamino)ethyl]urea is sourced from PubChem (CID 94044556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).