1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea

C14H21N3O2S — CID 9425628

IUPAC1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea
SMILESCOCc1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)15-13(20)17-16-12(18)11-7-5-10(6-8-11)9-19-4/h5-8H,9H2,1-4H3,(H,16,18)(H2,15,17,20)
InChIKeyVISXCZXZVPOBFX-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.74
Rot. Bonds3

About 1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea

1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea (PubChem CID 9425628) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea
PubChem CID9425628
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea
SMILESCOCc1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)15-13(20)17-16-12(18)11-7-5-10(6-8-11)9-19-4/h5-8H,9H2,1-4H3,(H,16,18)(H2,15,17,20)
InChIKeyVISXCZXZVPOBFX-UHFFFAOYSA-N
XLogP1.74
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-tert-butyl-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
CID 9425953
1-benzamido-3-tert-butylthiourea
CID 2743091
1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea
CID 9425920
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
N'-(4-fluorobenzoyl)-4-(methoxymethyl)benzohydrazide
CID 8573769
1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea
CID 9425629
N-(1-amino-2-methylpropan-2-yl)-4-(methoxymethyl)benzamide
CID 119524261
2-hydroxy-N'-[4-(methoxymethyl)benzoyl]benzohydrazide
CID 51219078
N-(2-amino-2-methylpropyl)-4-(methoxymethyl)benzamide;hydrochloride
CID 119629575
1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea
CID 9275720
1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea
CID 9425633
1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea
CID 9425703

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea (CID 9425628) is 1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea is COCc1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea?
The InChIKey is VISXCZXZVPOBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,3)15-13(20)17-16-12(18)11-7-5-10(6-8-11)9-19-4/h5-8H,9H2,1-4H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea?
1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea has a molecular weight of 295.41 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea is sourced from PubChem (CID 9425628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).