1-(3-methylanilino)-3-prop-2-enylthiourea

C11H15N3S — CID 8668733

IUPAC1-(3-methylanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1cccc(C)c1
InChIInChI=1S/C11H15N3S/c1-3-7-12-11(15)14-13-10-6-4-5-9(2)8-10/h3-6,8,13H,1,7H2,2H3,(H2,12,14,15)
InChIKeyLQUUTXTWIRFEQI-UHFFFAOYSA-N
MW221.33 g/mol
LogP1.97
Rot. Bonds4

About 1-(3-methylanilino)-3-prop-2-enylthiourea

1-(3-methylanilino)-3-prop-2-enylthiourea (PubChem CID 8668733) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-(3-methylanilino)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(3-methylanilino)-3-prop-2-enylthiourea
PubChem CID8668733
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name1-(3-methylanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1cccc(C)c1
InChIInChI=1S/C11H15N3S/c1-3-7-12-11(15)14-13-10-6-4-5-9(2)8-10/h3-6,8,13H,1,7H2,2H3,(H2,12,14,15)
InChIKeyLQUUTXTWIRFEQI-UHFFFAOYSA-N
XLogP1.97
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-ethyl-3-(3-methylanilino)thiourea
CID 8668738
dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium
CID 8668755
N'-(3-methylphenyl)-N-prop-2-enyloxamide
CID 2290778
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3-methylphenyl)-3-[4-(prop-2-enylcarbamoylamino)phenyl]urea
CID 36517218
1-(2,6-dimethylphenyl)-3-prop-2-enylthiourea
CID 5200101
1-(4-nitroanilino)-3-prop-2-enylthiourea
CID 3837380
N-ethenyl-3-methylaniline
CID 69480469
1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea
CID 92527157
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylanilino)-3-prop-2-enylthiourea?
The IUPAC name of 1-(3-methylanilino)-3-prop-2-enylthiourea (CID 8668733) is 1-(3-methylanilino)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(3-methylanilino)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(3-methylanilino)-3-prop-2-enylthiourea is C=CCNC(=S)NNc1cccc(C)c1.
What is the InChIKey of 1-(3-methylanilino)-3-prop-2-enylthiourea?
The InChIKey is LQUUTXTWIRFEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-3-7-12-11(15)14-13-10-6-4-5-9(2)8-10/h3-6,8,13H,1,7H2,2H3,(H2,12,14,15).
What are the key properties of 1-(3-methylanilino)-3-prop-2-enylthiourea?
1-(3-methylanilino)-3-prop-2-enylthiourea has a molecular weight of 221.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylanilino)-3-prop-2-enylthiourea is sourced from PubChem (CID 8668733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).