1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea

C12H17N3O2S2 — CID 7943517

IUPAC1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NNC(=O)c1ccccc1O
InChIInChI=1S/C12H17N3O2S2/c1-19-8-4-7-13-12(18)15-14-11(17)9-5-2-3-6-10(9)16/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,17)(H2,13,15,18)
InChIKeyRYCAKILNWLBGGW-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.25
Rot. Bonds5

About 1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea

1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 7943517) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID7943517
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NNC(=O)c1ccccc1O
InChIInChI=1S/C12H17N3O2S2/c1-19-8-4-7-13-12(18)15-14-11(17)9-5-2-3-6-10(9)16/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,17)(H2,13,15,18)
InChIKeyRYCAKILNWLBGGW-UHFFFAOYSA-N
XLogP1.25
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate
CID 8669515
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2109385
1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8625064
methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate
CID 7943104
1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8749401
2-amino-N-(3-methylsulfanylpropyl)benzamide;hydrochloride
CID 119944236
1-[(2-fluorobenzoyl)amino]-3-propylthiourea
CID 40654508
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8767024
2-(4-methylsulfanylbutylcarbamoyl)benzoic acid
CID 113487285
1-(2-ethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8000945

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea (CID 7943517) is 1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)NNC(=O)c1ccccc1O.
What is the InChIKey of 1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is RYCAKILNWLBGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-19-8-4-7-13-12(18)15-14-11(17)9-5-2-3-6-10(9)16/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,17)(H2,13,15,18).
What are the key properties of 1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 299.42 g/mol, XLogP of 1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 7943517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).