1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea

C14H19ClN2O3S2 — CID 146080453

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCC1(O)CSCCSC1
InChIInChI=1S/C14H19ClN2O3S2/c1-20-12-3-2-10(15)6-11(12)17-13(18)16-7-14(19)8-21-4-5-22-9-14/h2-3,6,19H,4-5,7-9H2,1H3,(H2,16,17,18)
InChIKeyQYUMNSYKURNXRX-UHFFFAOYSA-N
MW362.90 g/mol
LogP2.68
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea (PubChem CID 146080453) has the molecular formula C14H19ClN2O3S2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea
PubChem CID146080453
Molecular FormulaC14H19ClN2O3S2
Molecular Weight362.90 g/mol
Exact Mass362.05
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCC1(O)CSCCSC1
InChIInChI=1S/C14H19ClN2O3S2/c1-20-12-3-2-10(15)6-11(12)17-13(18)16-7-14(19)8-21-4-5-22-9-14/h2-3,6,19H,4-5,7-9H2,1H3,(H2,16,17,18)
InChIKeyQYUMNSYKURNXRX-UHFFFAOYSA-N
XLogP2.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
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2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
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1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
(2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-propylpropanamide
CID 51928333
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108875470
1-(5-chloro-2-methoxyphenyl)-3-[(2R)-2-hydroxy-3-methoxy-2-methylpropyl]urea
CID 95352044
1-(5-chloro-2-methoxyphenyl)-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea
CID 91967706
1-(5-chloro-2-methoxyphenyl)-3-[3-(diethylamino)propyl]urea
CID 108875528
1-(5-chloro-2-methoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]urea
CID 35276225

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea (CID 146080453) is 1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea is COc1ccc(Cl)cc1NC(=O)NCC1(O)CSCCSC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea?
The InChIKey is QYUMNSYKURNXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S2/c1-20-12-3-2-10(15)6-11(12)17-13(18)16-7-14(19)8-21-4-5-22-9-14/h2-3,6,19H,4-5,7-9H2,1H3,(H2,16,17,18).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea has a molecular weight of 362.90 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea is sourced from PubChem (CID 146080453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).