1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea

C15H21N3O2S2 — CID 24637230

IUPAC1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCSCc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C15H21N3O2S2/c1-22-10-11-4-6-12(7-5-11)14(19)17-18-15(21)16-9-13-3-2-8-20-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyVZUBMKCBCMPVNT-UHFFFAOYSA-N
MW339.49 g/mol
LogP1.84
Rot. Bonds5

About 1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea

1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 24637230) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID24637230
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCSCc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C15H21N3O2S2/c1-22-10-11-4-6-12(7-5-11)14(19)17-18-15(21)16-9-13-3-2-8-20-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyVZUBMKCBCMPVNT-UHFFFAOYSA-N
XLogP1.84
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methylsulfanylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 18160219
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 27000622
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637211
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47005571
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2947452
4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3461291
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea (CID 24637230) is 1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea is CSCc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VZUBMKCBCMPVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-22-10-11-4-6-12(7-5-11)14(19)17-18-15(21)16-9-13-3-2-8-20-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 339.49 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 24637230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).