1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea

C12H15Cl2N3OS — CID 47102452

IUPAC1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
SMILESCC(C)CC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2N3OS/c1-7(2)5-11(18)16-17-12(19)15-10-4-3-8(13)6-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,16,18)(H2,15,17,19)
InChIKeySYAQQWOKXVVRLO-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.36
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea

1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea (PubChem CID 47102452) has the molecular formula C12H15Cl2N3OS and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
PubChem CID47102452
Molecular FormulaC12H15Cl2N3OS
Molecular Weight320.25 g/mol
Exact Mass319.03
IUPAC Name1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
SMILESCC(C)CC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2N3OS/c1-7(2)5-11(18)16-17-12(19)15-10-4-3-8(13)6-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,16,18)(H2,15,17,19)
InChIKeySYAQQWOKXVVRLO-UHFFFAOYSA-N
XLogP3.36
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea
CID 3671282
1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
CID 3309711
N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4948454
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-3-methylbutanehydrazide
CID 41387582
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
N-(2,4-dichlorophenyl)propanamide
CID 923083
methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate
CID 4928103
N'-butan-2-yl-N-(2,4-dichlorophenyl)propanediamide
CID 108941910
1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea
CID 2206586

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea (CID 47102452) is 1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea is CC(C)CC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea?
The InChIKey is SYAQQWOKXVVRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3OS/c1-7(2)5-11(18)16-17-12(19)15-10-4-3-8(13)6-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea?
1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea has a molecular weight of 320.25 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea is sourced from PubChem (CID 47102452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).