1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea

C10H10Cl3N3S — CID 3251978

IUPAC1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea
SMILESC=CCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H10Cl3N3S/c1-2-3-14-10(17)16-15-9-7(12)4-6(11)5-8(9)13/h2,4-5,15H,1,3H2,(H2,14,16,17)
InChIKeyPVUJKNYGCXPZLZ-UHFFFAOYSA-N
MW310.64 g/mol
LogP3.62
Rot. Bonds4

About 1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea

1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 3251978) has the molecular formula C10H10Cl3N3S and a molecular weight of 310.64 g/mol. Its IUPAC name is 1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea
PubChem CID3251978
Molecular FormulaC10H10Cl3N3S
Molecular Weight310.64 g/mol
Exact Mass308.97
IUPAC Name1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea
SMILESC=CCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H10Cl3N3S/c1-2-3-14-10(17)16-15-9-7(12)4-6(11)5-8(9)13/h2,4-5,15H,1,3H2,(H2,14,16,17)
InChIKeyPVUJKNYGCXPZLZ-UHFFFAOYSA-N
XLogP3.62
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.64
LogP ≤ 53.62
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-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea
CID 7942427
3,5-dichloro-N-(prop-2-enylcarbamothioyl)benzamide
CID 17133810
1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 3986728
1-(3-methylanilino)-3-prop-2-enylthiourea
CID 8668733
(4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 3509626
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea
CID 50904760
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
3,5-dichloro-2-(prop-2-enylamino)benzoic acid
CID 2424073
1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea
CID 5078182
1-(4-nitroanilino)-3-prop-2-enylthiourea
CID 3837380
1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea
CID 17371289
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea
CID 2170795

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea (CID 3251978) is 1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea is C=CCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is PVUJKNYGCXPZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3N3S/c1-2-3-14-10(17)16-15-9-7(12)4-6(11)5-8(9)13/h2,4-5,15H,1,3H2,(H2,14,16,17).
What are the key properties of 1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea?
1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 310.64 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 3251978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).