1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea

C17H25Cl2N3O2S — CID 9328347

IUPAC1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
SMILESCCCCC[C@H](C)CNC(=S)NNC(=O)c1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C17H25Cl2N3O2S/c1-4-5-6-7-11(2)10-20-17(25)22-21-16(23)12-8-13(18)15(24-3)14(19)9-12/h8-9,11H,4-7,10H2,1-3H3,(H,21,23)(H2,20,22,25)/t11-/m0/s1
InChIKeyIGLKPWUGGHBVDY-NSHDSACASA-N
MW406.38 g/mol
LogP4.33
Rot. Bonds8

About 1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea

1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea (PubChem CID 9328347) has the molecular formula C17H25Cl2N3O2S and a molecular weight of 406.38 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
PubChem CID9328347
Molecular FormulaC17H25Cl2N3O2S
Molecular Weight406.38 g/mol
Exact Mass405.10
IUPAC Name1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
SMILESCCCCC[C@H](C)CNC(=S)NNC(=O)c1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C17H25Cl2N3O2S/c1-4-5-6-7-11(2)10-20-17(25)22-21-16(23)12-8-13(18)15(24-3)14(19)9-12/h8-9,11H,4-7,10H2,1-3H3,(H,21,23)(H2,20,22,25)/t11-/m0/s1
InChIKeyIGLKPWUGGHBVDY-NSHDSACASA-N
XLogP4.33
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9327864
1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea
CID 9328086
1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea
CID 9327938
1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea
CID 7977955
1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9328318
1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9272424
3,5-dichloro-4-methoxy-N-(2-methylpropyl)benzamide
CID 51217200
2-[[(3,5-dichloro-4-methoxybenzoyl)amino]methyl]pentanoic acid
CID 65218880
1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 9327964
N'-benzoyl-3,5-dichloro-4-methoxybenzohydrazide
CID 51218002
3,5-dichloro-4-methoxy-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 134049590
2-[(3,5-dichloro-4-methoxybenzoyl)amino]pentanoic acid
CID 43631004

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
The IUPAC name of 1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea (CID 9328347) is 1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea.
What is the SMILES notation for 1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
The canonical SMILES for 1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea is CCCCC[C@H](C)CNC(=S)NNC(=O)c1cc(Cl)c(OC)c(Cl)c1.
What is the InChIKey of 1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
The InChIKey is IGLKPWUGGHBVDY-NSHDSACASA-N. The full InChI is InChI=1S/C17H25Cl2N3O2S/c1-4-5-6-7-11(2)10-20-17(25)22-21-16(23)12-8-13(18)15(24-3)14(19)9-12/h8-9,11H,4-7,10H2,1-3H3,(H,21,23)(H2,20,22,25)/t11-/m0/s1.
What are the key properties of 1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea has a molecular weight of 406.38 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea is sourced from PubChem (CID 9328347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).