1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea

C8H14N4O2S — CID 2803600

IUPAC1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NNC(=O)CC#N
InChIInChI=1S/C8H14N4O2S/c1-14-6-2-5-10-8(15)12-11-7(13)3-4-9/h2-3,5-6H2,1H3,(H,11,13)(H2,10,12,15)
InChIKeyLWBCKKVWOKOIJO-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.57
Rot. Bonds5

About 1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea

1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea (PubChem CID 2803600) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea
PubChem CID2803600
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NNC(=O)CC#N
InChIInChI=1S/C8H14N4O2S/c1-14-6-2-5-10-8(15)12-11-7(13)3-4-9/h2-3,5-6H2,1H3,(H,11,13)(H2,10,12,15)
InChIKeyLWBCKKVWOKOIJO-UHFFFAOYSA-N
XLogP-0.57
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.57
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

N-(cyanomethyl)-2-(3-methoxypropylamino)acetamide
CID 43153290
2-(3-methoxypropylcarbamothioylamino)acetamide
CID 115605893
N-[2-(3-methoxypropylcarbamothioylamino)ethyl]cyclopropanecarboxamide
CID 113218411
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
6-(3-methoxypropylcarbamothioylamino)hexanoic acid
CID 4174298
2-[cyanomethyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 60715078
N-(cyanomethyl)-4-methoxybutanamide
CID 78989538
1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea
CID 4867020
1-(2-butoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115595506
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-(2-methoxyethyl)thiourea
CID 2205112
1-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)thiourea
CID 17373263
1-(3-methoxypropyl)-3-(3-oxo-3-piperidin-1-ylpropyl)thiourea
CID 115583639

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea (CID 2803600) is 1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NNC(=O)CC#N.
What is the InChIKey of 1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea?
The InChIKey is LWBCKKVWOKOIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-14-6-2-5-10-8(15)12-11-7(13)3-4-9/h2-3,5-6H2,1H3,(H,11,13)(H2,10,12,15).
What are the key properties of 1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea?
1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea has a molecular weight of 230.29 g/mol, XLogP of -0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanoacetyl)amino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 2803600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).