1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C19H29N3O4S2 — CID 8660108

IUPAC1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C19H29N3O4S2/c1-25-18-9-8-16(28(23,24)22-10-4-2-3-5-11-22)13-17(18)21-19(27)20-14-15-7-6-12-26-15/h8-9,13,15H,2-7,10-12,14H2,1H3,(H2,20,21,27)/t15-/m0/s1
InChIKeySDDKAGBKBNIGOC-HNNXBMFYSA-N
MW427.59 g/mol
LogP2.73
Rot. Bonds6

About 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8660108) has the molecular formula C19H29N3O4S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8660108
Molecular FormulaC19H29N3O4S2
Molecular Weight427.59 g/mol
Exact Mass427.16
IUPAC Name1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C19H29N3O4S2/c1-25-18-9-8-16(28(23,24)22-10-4-2-3-5-11-22)13-17(18)21-19(27)20-14-15-7-6-12-26-15/h8-9,13,15H,2-7,10-12,14H2,1H3,(H2,20,21,27)/t15-/m0/s1
InChIKeySDDKAGBKBNIGOC-HNNXBMFYSA-N
XLogP2.73
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100567444
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 41152617
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 4312919
1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4846327
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
CID 8660097
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 100567287
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 24633586
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 43882539

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8660108) is 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is SDDKAGBKBNIGOC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O4S2/c1-25-18-9-8-16(28(23,24)22-10-4-2-3-5-11-22)13-17(18)21-19(27)20-14-15-7-6-12-26-15/h8-9,13,15H,2-7,10-12,14H2,1H3,(H2,20,21,27)/t15-/m0/s1.
What are the key properties of 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 427.59 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8660108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).