1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea

C12H15N3O2S — CID 8766861

IUPAC1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1cccc(O)c1
InChIInChI=1S/C12H15N3O2S/c1-8(2)7-13-12(18)15-14-11(17)9-4-3-5-10(16)6-9/h3-6,16H,1,7H2,2H3,(H,14,17)(H2,13,15,18)
InChIKeyBWBBKSHFZLPYSE-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.08
Rot. Bonds3

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

1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea (PubChem CID 8766861) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
PubChem CID8766861
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1cccc(O)c1
InChIInChI=1S/C12H15N3O2S/c1-8(2)7-13-12(18)15-14-11(17)9-4-3-5-10(16)6-9/h3-6,16H,1,7H2,2H3,(H,14,17)(H2,13,15,18)
InChIKeyBWBBKSHFZLPYSE-UHFFFAOYSA-N
XLogP1.08
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742220
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
CID 8625821
N-acetyl-3-hydroxybenzamide
CID 130011909
N-ethyl-3-hydroxybenzamide
CID 13175248
1-[(3-chlorobenzoyl)amino]-3-ethylthiourea
CID 4029166
1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
CID 3394813
1-[(3-hydroxybenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8766893
methyl 2-[(3-hydroxybenzoyl)amino]acetate
CID 578046
3-(chloromethyl)-N-(2-methylprop-2-enyl)benzamide
CID 114615983
N'-(2-chloroacetyl)-3-hydroxybenzohydrazide
CID 166407635
1-[(3-cyanobenzoyl)amino]-3-ethylthiourea
CID 7977611
acetic acid;3-prop-1-en-2-ylphenol
CID 71365863

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea (CID 8766861) is 1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NNC(=O)c1cccc(O)c1.
What is the InChIKey of 1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is BWBBKSHFZLPYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8(2)7-13-12(18)15-14-11(17)9-4-3-5-10(16)6-9/h3-6,16H,1,7H2,2H3,(H,14,17)(H2,13,15,18).
What are the key properties of 1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 265.34 g/mol, XLogP of 1.08, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 8766861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).