1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C16H21Cl2N3O3S — CID 7470120

IUPAC1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C16H21Cl2N3O3S/c17-11-5-6-14(13(18)9-11)24-8-2-4-15(22)20-21-16(25)19-10-12-3-1-7-23-12/h5-6,9,12H,1-4,7-8,10H2,(H,20,22)(H2,19,21,25)/t12-/m0/s1
InChIKeyFHGRDPNNUSVHLZ-LBPRGKRZSA-N
MW406.34 g/mol
LogP2.83
Rot. Bonds7

About 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 7470120) has the molecular formula C16H21Cl2N3O3S and a molecular weight of 406.34 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID7470120
Molecular FormulaC16H21Cl2N3O3S
Molecular Weight406.34 g/mol
Exact Mass405.07
IUPAC Name1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C16H21Cl2N3O3S/c17-11-5-6-14(13(18)9-11)24-8-2-4-15(22)20-21-16(25)19-10-12-3-1-7-23-12/h5-6,9,12H,1-4,7-8,10H2,(H,20,22)(H2,19,21,25)/t12-/m0/s1
InChIKeyFHGRDPNNUSVHLZ-LBPRGKRZSA-N
XLogP2.83
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4511223
4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
CID 2862808
1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40647452
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498
4-(2,4-dichlorophenoxy)-N-[2-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 17170185
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 17374991
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938
4-(2,4-dichlorophenoxy)-N-ethyl-N-(oxolan-2-ylmethyl)butanamide
CID 60568779
4-(2,4-dichlorophenoxy)-N-[1-(oxolan-2-yl)ethyl]butanamide
CID 17330428
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2210028
1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea
CID 17373451
3-(2-chlorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 94087930

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 7470120) is 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is FHGRDPNNUSVHLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21Cl2N3O3S/c17-11-5-6-14(13(18)9-11)24-8-2-4-15(22)20-21-16(25)19-10-12-3-1-7-23-12/h5-6,9,12H,1-4,7-8,10H2,(H,20,22)(H2,19,21,25)/t12-/m0/s1.
What are the key properties of 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 406.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 7470120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).