1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea

C16H17N3OS — CID 94054830

IUPAC1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C16H17N3OS/c20-16(18-11-12-5-8-17-9-6-12)19-14-7-10-21-15-4-2-1-3-13(14)15/h1-6,8-9,14H,7,10-11H2,(H2,18,19,20)/t14-/m0/s1
InChIKeyGWIWKARDTBQRBB-AWEZNQCLSA-N
MW299.40 g/mol
LogP3.12
Rot. Bonds3

About 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea

1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 94054830) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
PubChem CID94054830
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C16H17N3OS/c20-16(18-11-12-5-8-17-9-6-12)19-14-7-10-21-15-4-2-1-3-13(14)15/h1-6,8-9,14H,7,10-11H2,(H2,18,19,20)/t14-/m0/s1
InChIKeyGWIWKARDTBQRBB-AWEZNQCLSA-N
XLogP3.12
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 126841053
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 42952530
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 42952552
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 95131254
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
CID 94180732
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 94156468
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 71941343
1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873393
1-benzyl-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873392
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
CID 94515114
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea
CID 51116670
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea
CID 94021234

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea (CID 94054830) is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)N[C@H]1CCSc2ccccc21.
What is the InChIKey of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is GWIWKARDTBQRBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3OS/c20-16(18-11-12-5-8-17-9-6-12)19-14-7-10-21-15-4-2-1-3-13(14)15/h1-6,8-9,14H,7,10-11H2,(H2,18,19,20)/t14-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea?
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 299.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 94054830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).